Compound information

Natural Products
ZC725922
Molecular Formula
C9H10ClNO
Molecular Weight
183.04509162 g/mol
Structure
IUPAC Name
2-chloro-N-(p-tolyl)acetamide
InChI
InChI=1S/C9H10ClNO/c1-7-2-4-8(5-3-7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
InChI Key
CITIOELQTFSEGI-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CCl)cc1
Source
ZINC000000137545

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 12 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 29.1 Å2 LogP 1.991
LogS -2.783 LogD 2.164


Absorption

Property Value Property Value
Pgp inhibitor 0.474 Pgp substrate 0.003
HIA 0.961 F20 % 0.993
F30 % 0.978 Caco-2 -4.667
MDCK -4.467


Distribution

Property Value Property Value
BBB Penetration 0.998 PPB 78.594
VD 1.102 Fu 0.532


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.995 CYP1A2 substrate 0.765
CYP2A6 substrate 0.799 CYP2B6 substrate 0.52
CYP2C19 inhibitor 0.724 CYP2C19 substrate 0.829
CYP2C8 substrate 0.845 CYP2C9 inhibitor 0.246
CYP2C9 substrate 0.705 CYP2D6 inhibitor 0.013
CYP2D6 substrate 0.728 CYP2E1 substrate 0.863
CYP3A4 inhibitor 0.043 CYP3A4 substrate 0.828


Excretion

Property Value Property Value
T1/2 0.552 CL 12.967


Toxicity

Property Value Property Value
hERG Blockers 0.022 Hepatotoxicity 0.993
Mutagenicity 0.669 Rat Oral Acute Toxicity 0.812
FDAMDD 0.083 Skin Sensitization 0.994
Carcinogenicity 0.199 Eye Corrosion 1.0
Eye Irritation 0.979 Respiratory Toxicity 0.804


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.695 IGC50 3.111
LC50FM 3.942 LC50DM 5.154


Tox21 Pathway

Property Value Property Value
NR-AR 0.272 NR-AR-LBD 0.489
NR-AhR 0.865 NR-Aromatase 0.063
NR-ER 0.588 NR-ER-LBD 0.57
NR-PPAR-gamma 0.923 SR-ARE 0.977
SR-ATAD5 0.852 SR-HSE 0.877
SR-MMP 0.385 SR-p53 0.912


Similar covalent inhibitors

CI000040

Similarity Score: 1.00

CI000121

Similarity Score: 0.66

CI000041

Similarity Score: 0.65

CI000032

Similarity Score: 0.64

CI000134

Similarity Score: 0.59

CI001612

Similarity Score: 0.59

CI000081

Similarity Score: 0.58



Similar covalent drugs

No similar covalent drugs found for this compound.