Compound information

Natural Products
ZC2247355
Molecular Formula
C19H22ClN3O2
Molecular Weight
359.140054624 g/mol
Structure
IUPAC Name
N-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
InChI
InChI=1S/C19H22ClN3O2/c1-25-18-7-2-4-15(12-18)14-22-8-10-23(11-9-22)19(24)21-17-6-3-5-16(20)13-17/h2-7,12-13H,8-11,14H2,1H3,(H,21,24)
InChI Key
AVVRYNGXQGBTEF-UHFFFAOYSA-N
SMILES
COc1cccc(CN2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c1
Source
ZINC000020120883

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 44.81 Å2 LogP 3.637
LogS -3.853 LogD 4.044


Absorption

Property Value Property Value
Pgp inhibitor 0.96 Pgp substrate 0.925
HIA 0.969 F20 % 0.993
F30 % 0.948 Caco-2 -4.785
MDCK -4.765


Distribution

Property Value Property Value
BBB Penetration 0.769 PPB 96.529
VD 1.229 Fu 1.357


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.042 CYP1A2 substrate 0.743
CYP2A6 substrate 0.687 CYP2B6 substrate 0.554
CYP2C19 inhibitor 0.986 CYP2C19 substrate 0.963
CYP2C8 substrate 0.882 CYP2C9 inhibitor 0.557
CYP2C9 substrate 0.024 CYP2D6 inhibitor 0.979
CYP2D6 substrate 0.983 CYP2E1 substrate 0.586
CYP3A4 inhibitor 0.854 CYP3A4 substrate 0.946


Excretion

Property Value Property Value
T1/2 0.489 CL 10.139


Toxicity

Property Value Property Value
hERG Blockers 0.995 Hepatotoxicity 0.876
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.676
FDAMDD 0.477 Skin Sensitization 0.946
Carcinogenicity 0.022 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.979


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.671 IGC50 3.859
LC50FM 3.529 LC50DM -0.467


Tox21 Pathway

Property Value Property Value
NR-AR 0.341 NR-AR-LBD 0.176
NR-AhR 0.607 NR-Aromatase 0.024
NR-ER 0.365 NR-ER-LBD 0.304
NR-PPAR-gamma 0.155 SR-ARE 0.876
SR-ATAD5 0.402 SR-HSE 0.098
SR-MMP 0.031 SR-p53 0.062


Similar covalent inhibitors

CI000620

Similarity Score: 0.67

CI001030

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CI001017

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CI001019

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CI000772

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CI000773

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CI001231

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CI001012

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CI001016

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CI001229

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CI001272

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CI001874

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CI000774

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CI000775

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CI001023

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CI001326

Similarity Score: 0.52

CI001851

Similarity Score: 0.52

CI001094

Similarity Score: 0.51

CI001854

Similarity Score: 0.51

CI003400

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.