Compound information

Natural Products
ZC774972
Molecular Formula
C8H8INO
Molecular Weight
260.965061876 g/mol
Structure
IUPAC Name
2-iodo-N-phenyl-acetamide
InChI
InChI=1S/C8H8INO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChI Key
YXNAWCUIZOCJNG-UHFFFAOYSA-N
SMILES
O=C(CI)Nc1ccccc1
Source
ZINC000034396225

Warheads

Halohydrocarbon


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 11 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 1.814
LogS -2.329 LogD 1.83


Absorption

Property Value Property Value
Pgp inhibitor 0.088 Pgp substrate 0.001
HIA 0.962 F20 % 0.99
F30 % 0.943 Caco-2 -4.779
MDCK -5.004


Distribution

Property Value Property Value
BBB Penetration 0.998 PPB 75.07
VD 0.605 Fu 0.402


Metabolism

Property Value Property Value
CYP1A2 inhibitor 1.0 CYP1A2 substrate 0.667
CYP2A6 substrate 0.879 CYP2B6 substrate 0.637
CYP2C19 inhibitor 0.611 CYP2C19 substrate 0.768
CYP2C8 substrate 0.712 CYP2C9 inhibitor 0.077
CYP2C9 substrate 0.1 CYP2D6 inhibitor 0.082
CYP2D6 substrate 0.412 CYP2E1 substrate 0.907
CYP3A4 inhibitor 0.005 CYP3A4 substrate 0.465


Excretion

Property Value Property Value
T1/2 0.755 CL 10.863


Toxicity

Property Value Property Value
hERG Blockers 0.025 Hepatotoxicity 0.993
Mutagenicity 0.32 Rat Oral Acute Toxicity 0.91
FDAMDD 0.127 Skin Sensitization 0.997
Carcinogenicity 0.195 Eye Corrosion 1.0
Eye Irritation 0.979 Respiratory Toxicity 0.988


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.831 IGC50 4.503
LC50FM 4.592 LC50DM 5.914


Tox21 Pathway

Property Value Property Value
NR-AR 0.146 NR-AR-LBD 0.195
NR-AhR 0.546 NR-Aromatase 0.055
NR-ER 0.571 NR-ER-LBD 0.378
NR-PPAR-gamma 0.562 SR-ARE 0.356
SR-ATAD5 0.468 SR-HSE 0.109
SR-MMP 0.031 SR-p53 0.675


Similar covalent inhibitors

CI000032

Similarity Score: 0.63

CI000052

Similarity Score: 0.57

CI001611

Similarity Score: 0.55

CI000012

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.