PUBCHEM ID 178
UNII 8XOE1JSO29
Preferred Term ACETAMIDE
CAS 60-35-5
INCHIKEY DLFVBJFMPXGRIB-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles CC(N)=O
Total Surface Area 52,03
Relative PSA 0,54411
TPSA 43,09
cLogS -0,535
MW 59,0677
cLogP -0,6969
H-Acceptors 2
H-Donors 1
Ro5 violations 0
Druglikeness -1,3108
DrugScore 0,129646148477763
Mutagenic high
Tumorigenic high
Reproductive Effective high
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2+
Caco-2 Permeability II 1,2751
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor I Non-inhibitor
P-glycoprotein Inhibitor II Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Lysosome
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor Non-inhibitor
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Human Ether-a-go-go-Related Gene Inhibition I Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition II Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity I Low FHMT
Fish Toxicity II 3,2563
Tetrahymena Pyriformis Toxicity I Low TPT
Tetrahymena Pyriformis Toxicity II -1,1131
Tetrahymena Pyriformis Toxicity Low HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity IV
Rat Acute Toxicity 1,0771
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.