Compound information

Natural Products
ZC2616296
Molecular Formula
C23H24N4O2
Molecular Weight
388.189926008 g/mol
Structure
IUPAC Name
N-(4-phenoxyphenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
InChI
InChI=1S/C23H24N4O2/c28-23(27-16-14-26(15-17-27)18-19-10-12-24-13-11-19)25-20-6-8-22(9-7-20)29-21-4-2-1-3-5-21/h1-13H,14-18H2,(H,25,28)
InChI Key
SJTGWJDWVYZFEV-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(Cc2ccncc2)CC1
Source
ZINC000040096486

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 29 Ring Count 4
Heteroatom Count 6 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 57.7 Å2 LogP 3.4
LogS -4.048 LogD 3.576


Absorption

Property Value Property Value
Pgp inhibitor 0.734 Pgp substrate 0.549
HIA 0.914 F20 % 0.943
F30 % 0.77 Caco-2 -5.1
MDCK -5.429


Distribution

Property Value Property Value
BBB Penetration 0.048 PPB 72.505
VD 1.359 Fu 1.19


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.721 CYP1A2 substrate 0.725
CYP2A6 substrate 0.492 CYP2B6 substrate 0.614
CYP2C19 inhibitor 0.952 CYP2C19 substrate 0.651
CYP2C8 substrate 0.809 CYP2C9 inhibitor 0.981
CYP2C9 substrate 0.492 CYP2D6 inhibitor 0.94
CYP2D6 substrate 0.99 CYP2E1 substrate 0.772
CYP3A4 inhibitor 0.548 CYP3A4 substrate 0.979


Excretion

Property Value Property Value
T1/2 0.674 CL 10.315


Toxicity

Property Value Property Value
hERG Blockers 0.975 Hepatotoxicity 0.849
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.777
FDAMDD 0.577 Skin Sensitization 0.996
Carcinogenicity 0.051 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.982


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.091 IGC50 4.449
LC50FM 2.022 LC50DM -5.856


Tox21 Pathway

Property Value Property Value
NR-AR 0.334 NR-AR-LBD 0.234
NR-AhR 0.816 NR-Aromatase 0.261
NR-ER 0.559 NR-ER-LBD 0.416
NR-PPAR-gamma 0.198 SR-ARE 0.913
SR-ATAD5 0.543 SR-HSE 0.366
SR-MMP 0.136 SR-p53 0.308


Similar covalent inhibitors

CI000620

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CI001030

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CI001094

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CI001272

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CI001854

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CI001874

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CI001851

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CI001012

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CI000773

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CI001231

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CI001853

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CI003478

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CI001019

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CI001229

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CI001852

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CI001013

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CI001311

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CI000772

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CI001016

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CI001017

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CI001025

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CI001026

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CI003400

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.