PUBCHEM ID 86
UNII 1UQB1BT4OT
Preferred Term 2-AMINO-3-HYDROXYBENZOIC ACID
CAS 548-93-6
INCHIKEY WJXSWCUQABXPFS-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles Nc(c(O)ccc1)c1C(O)=O
Total Surface Area 112,23
Relative PSA 0,4857
TPSA 83,55
cLogS -1,409
MW 153,137
cLogP 0,1217
H-Acceptors 4
H-Donors 3
Ro5 violations 0
Druglikeness -1,5411
DrugScore 0,123913531770332
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 0,3894
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 1,7498
Tetrahymena Pyriformis Toxicity I Low TPT
Tetrahymena Pyriformis Toxicity II -0,5444
Tetrahymena Pyriformis Toxicity Low HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 1,5446
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.