PUBCHEM ID 72
UNII 36R5QJ8L4B
Preferred Term 3,4-DIHYDROXYBENZOIC ACID
CAS 99-50-3
INCHIKEY YQUVCSBJEUQKSH-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles OC(c(cc1)cc(O)c1O)=O
Total Surface Area 110,06
Relative PSA 0,47556
TPSA 77,76
cLogS -1,037
MW 154,121
cLogP 0,4533
H-Acceptors 4
H-Donors 3
Ro5 violations 0
Druglikeness -1,8442
DrugScore 0,333408949608632
Mutagenic high
Tumorigenic none
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB-
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2+
Caco-2 Permeability II 0,2965
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 1,2432
Tetrahymena Pyriformis Toxicity I High TPT
Tetrahymena Pyriformis Toxicity II -0,9145
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 1,6414
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.