PUBCHEM ID 93
UNII 1379JRA56F
Preferred Term .BETA.-KETOADIPIC ACID
CAS 689-31-6
INCHIKEY RTGHRDFWYQHVFW-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles OC(CCC(CC(O)=O)=O)=O
Total Surface Area 120,73
Relative PSA 0,54104
TPSA 91,67
cLogS -0,666
MW 160,125
cLogP -0,8108
H-Acceptors 5
H-Donors 2
Ro5 violations 0
Druglikeness -7,8999
DrugScore 0,492074718381846
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 0,3584
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 Mitochondria
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 High FHMT
Fish Toxicity II 2,3802
Tetrahymena Pyriformis Toxicity I Low TPT
Tetrahymena Pyriformis Toxicity II -0,7788
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 1,655
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.