Compound information

Natural Products
ZC1078717
Molecular Formula
C11H14ClNO
Molecular Weight
211.076391748 g/mol
Structure
IUPAC Name
2-chloro-N-(4-isopropylphenyl)acetamide
InChI
InChI=1S/C11H14ClNO/c1-8(2)9-3-5-10(6-4-9)13-11(14)7-12/h3-6,8H,7H2,1-2H3,(H,13,14)
InChI Key
NBPOAZHKOZEYOV-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(NC(=O)CCl)cc1
Source
ZINC000000161035

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 14 Ring Count 1
Heteroatom Count 3 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 1 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 29.1 Å2 LogP 2.994
LogS -3.257 LogD 2.631


Absorption

Property Value Property Value
Pgp inhibitor 0.481 Pgp substrate 0.003
HIA 0.965 F20 % 0.992
F30 % 0.974 Caco-2 -4.657
MDCK -4.671


Distribution

Property Value Property Value
BBB Penetration 0.994 PPB 88.996
VD 2.372 Fu 1.471


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.999 CYP1A2 substrate 0.641
CYP2A6 substrate 0.779 CYP2B6 substrate 0.513
CYP2C19 inhibitor 0.879 CYP2C19 substrate 0.778
CYP2C8 substrate 0.761 CYP2C9 inhibitor 0.34
CYP2C9 substrate 0.546 CYP2D6 inhibitor 0.017
CYP2D6 substrate 0.165 CYP2E1 substrate 0.327
CYP3A4 inhibitor 0.034 CYP3A4 substrate 0.959


Excretion

Property Value Property Value
T1/2 0.53 CL 11.303


Toxicity

Property Value Property Value
hERG Blockers 0.043 Hepatotoxicity 0.968
Mutagenicity 0.626 Rat Oral Acute Toxicity 0.353
FDAMDD 0.062 Skin Sensitization 0.97
Carcinogenicity 0.067 Eye Corrosion 0.999
Eye Irritation 0.968 Respiratory Toxicity 0.891


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.879 IGC50 3.273
LC50FM 4.225 LC50DM 5.212


Tox21 Pathway

Property Value Property Value
NR-AR 0.221 NR-AR-LBD 0.395
NR-AhR 0.82 NR-Aromatase 0.066
NR-ER 0.56 NR-ER-LBD 0.61
NR-PPAR-gamma 0.93 SR-ARE 0.978
SR-ATAD5 0.821 SR-HSE 0.884
SR-MMP 0.565 SR-p53 0.906


Similar covalent inhibitors

CI000040

Similarity Score: 0.65

CI000041

Similarity Score: 0.59

CI000121

Similarity Score: 0.59

CI000032

Similarity Score: 0.58

CI000081

Similarity Score: 0.53

CI006058

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.