Compound information

Natural Products
ZC2146607
Molecular Formula
C18H19ClFN3O
Molecular Weight
347.120068128 g/mol
Structure
IUPAC Name
N-(4-chlorophenyl)-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
InChI
InChI=1S/C18H19ClFN3O/c19-15-4-6-17(7-5-15)21-18(24)23-10-8-22(9-11-23)13-14-2-1-3-16(20)12-14/h1-7,12H,8-11,13H2,(H,21,24)
InChI Key
VWILGDKYOWUEGP-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)cc1)N1CCN(Cc2cccc(F)c2)CC1
Source
ZINC000020437762

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 35.58 Å2 LogP 3.681
LogS -3.914 LogD 4.052


Absorption

Property Value Property Value
Pgp inhibitor 0.996 Pgp substrate 0.867
HIA 0.969 F20 % 0.991
F30 % 0.982 Caco-2 -4.749
MDCK -4.87


Distribution

Property Value Property Value
BBB Penetration 0.662 PPB 97.574
VD 2.016 Fu 1.277


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.061 CYP1A2 substrate 0.802
CYP2A6 substrate 0.84 CYP2B6 substrate 0.661
CYP2C19 inhibitor 0.966 CYP2C19 substrate 0.954
CYP2C8 substrate 0.935 CYP2C9 inhibitor 0.653
CYP2C9 substrate 0.898 CYP2D6 inhibitor 0.983
CYP2D6 substrate 0.996 CYP2E1 substrate 0.937
CYP3A4 inhibitor 0.175 CYP3A4 substrate 0.991


Excretion

Property Value Property Value
T1/2 0.178 CL 9.937


Toxicity

Property Value Property Value
hERG Blockers 0.998 Hepatotoxicity 0.966
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.785
FDAMDD 0.57 Skin Sensitization 0.822
Carcinogenicity 0.06 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0.854


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.727 IGC50 3.525
LC50FM 1.574 LC50DM -1.114


Tox21 Pathway

Property Value Property Value
NR-AR 0.389 NR-AR-LBD 0.194
NR-AhR 0.696 NR-Aromatase 0.033
NR-ER 0.354 NR-ER-LBD 0.305
NR-PPAR-gamma 0.192 SR-ARE 0.878
SR-ATAD5 0.343 SR-HSE 0.11
SR-MMP 0.072 SR-p53 0.105


Similar covalent inhibitors

CI000620

Similarity Score: 0.65

CI001030

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CI001012

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CI000773

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CI000772

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CI001017

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CI001019

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CI001229

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CI001874

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CI000774

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CI001016

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CI001023

Similarity Score: 0.51

CI001231

Similarity Score: 0.51

CI001326

Similarity Score: 0.51

CI001851

Similarity Score: 0.51

CI003428

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.