Compound information

Natural Products
ZC2853270
Molecular Formula
C18H19Cl2N3O
Molecular Weight
363.090517588 g/mol
Structure
IUPAC Name
4-(5-chloro-2-methyl-phenyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
InChI
InChI=1S/C18H19Cl2N3O/c1-13-5-6-15(20)12-17(13)22-7-9-23(10-8-22)18(24)21-16-4-2-3-14(19)11-16/h2-6,11-12H,7-10H2,1H3,(H,21,24)
InChI Key
COHKUBDBCQWRJY-UHFFFAOYSA-N
SMILES
Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
Source
ZINC000002876914

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 35.58 Å2 LogP 4.924
LogS -5.936 LogD 4.412


Absorption

Property Value Property Value
Pgp inhibitor 0.994 Pgp substrate 0.962
HIA 0.963 F20 % 0.993
F30 % 0.981 Caco-2 -4.861
MDCK -4.758


Distribution

Property Value Property Value
BBB Penetration 0.015 PPB 99.346
VD 0.973 Fu 1.932


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.536 CYP1A2 substrate 0.787
CYP2A6 substrate 0.755 CYP2B6 substrate 0.68
CYP2C19 inhibitor 0.966 CYP2C19 substrate 0.946
CYP2C8 substrate 0.859 CYP2C9 inhibitor 0.507
CYP2C9 substrate 0.997 CYP2D6 inhibitor 0.904
CYP2D6 substrate 0.975 CYP2E1 substrate 0.973
CYP3A4 inhibitor 0.782 CYP3A4 substrate 0.995


Excretion

Property Value Property Value
T1/2 0.459 CL 3.277


Toxicity

Property Value Property Value
hERG Blockers 0.974 Hepatotoxicity 0.999
Mutagenicity 0.0 Rat Oral Acute Toxicity 0.147
FDAMDD 0.494 Skin Sensitization 0.899
Carcinogenicity 0.859 Eye Corrosion 0.002
Eye Irritation 0.004 Respiratory Toxicity 0.197


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.896 IGC50 3.856
LC50FM 2.627 LC50DM -0.978


Tox21 Pathway

Property Value Property Value
NR-AR 0.427 NR-AR-LBD 0.193
NR-AhR 0.777 NR-Aromatase 0.174
NR-ER 0.527 NR-ER-LBD 0.367
NR-PPAR-gamma 0.341 SR-ARE 0.845
SR-ATAD5 0.575 SR-HSE 0.146
SR-MMP 0.429 SR-p53 0.513


Similar covalent inhibitors

CI000680

Similarity Score: 0.53

CI006688

Similarity Score: 0.52

CI006692

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.