Compound information

Natural Products
ZC1894584
Molecular Formula
C18H20ClN3O2
Molecular Weight
345.12440456 g/mol
Structure
IUPAC Name
N-(4-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carboxamide
InChI
InChI=1S/C18H20ClN3O2/c19-15-4-6-16(7-5-15)20-18(24)22-10-8-21(9-11-22)13-14-2-1-3-17(23)12-14/h1-7,12,23H,8-11,13H2,(H,20,24)
InChI Key
PPQGDDLNQINKKW-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)cc1)N1CCN(Cc2cccc(O)c2)CC1
Source
ZINC000059916548

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 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 55.81 Å2 LogP 3.123
LogS -3.33 LogD 3.561


Absorption

Property Value Property Value
Pgp inhibitor 0.719 Pgp substrate 0.905
HIA 0.968 F20 % 0.865
F30 % 0.781 Caco-2 -4.91
MDCK -5.364


Distribution

Property Value Property Value
BBB Penetration 0.761 PPB 89.306
VD 1.365 Fu 0.727


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.049 CYP1A2 substrate 0.772
CYP2A6 substrate 0.767 CYP2B6 substrate 0.605
CYP2C19 inhibitor 0.899 CYP2C19 substrate 0.908
CYP2C8 substrate 0.899 CYP2C9 inhibitor 0.488
CYP2C9 substrate 0.638 CYP2D6 inhibitor 0.97
CYP2D6 substrate 0.996 CYP2E1 substrate 0.842
CYP3A4 inhibitor 0.617 CYP3A4 substrate 0.931


Excretion

Property Value Property Value
T1/2 0.915 CL 13.829


Toxicity

Property Value Property Value
hERG Blockers 0.988 Hepatotoxicity 0.841
Mutagenicity 0.001 Rat Oral Acute Toxicity 0.775
FDAMDD 0.535 Skin Sensitization 0.959
Carcinogenicity 0.034 Eye Corrosion 0.001
Eye Irritation 0.004 Respiratory Toxicity 0.912


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.411 IGC50 3.617
LC50FM 2.962 LC50DM 0.277


Tox21 Pathway

Property Value Property Value
NR-AR 0.374 NR-AR-LBD 0.203
NR-AhR 0.794 NR-Aromatase 0.025
NR-ER 0.417 NR-ER-LBD 0.563
NR-PPAR-gamma 0.176 SR-ARE 0.907
SR-ATAD5 0.473 SR-HSE 0.183
SR-MMP 0.604 SR-p53 0.361


Similar covalent inhibitors

CI000620

Similarity Score: 0.67

CI001030

Similarity Score: 0.57

CI001012

Similarity Score: 0.55

CI000773

Similarity Score: 0.54

CI001017

Similarity Score: 0.53

CI001019

Similarity Score: 0.53

CI000772

Similarity Score: 0.52

CI000774

Similarity Score: 0.52

CI001016

Similarity Score: 0.52

CI001023

Similarity Score: 0.52

CI001229

Similarity Score: 0.52

CI001231

Similarity Score: 0.52

CI001851

Similarity Score: 0.52

CI001326

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.