PUBCHEM ID 340
UNII 0HUZ4Q9R8C
Preferred Term 3-METHYLCATECHOL
CAS 488-17-5
INCHIKEY PGSWEKYNAOWQDF-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles Cc1cccc(O)c1O
Total Surface Area 98,22
Relative PSA 0,26675
TPSA 40,46
cLogS -1,368
MW 124,139
cLogP 1,3121
H-Acceptors 2
H-Donors 2
Ro5 violations 0
Druglikeness -2,315
DrugScore 0,31707838520841
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Blood-Brain Barrier BBB-
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2+
Caco-2 Permeability II 1,0685
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 1,0971
Tetrahymena Pyriformis Toxicity I High TPT
Tetrahymena Pyriformis Toxicity II 0,4052
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity II
Rat Acute Toxicity 2,4133
Carcinogenicity (Three-class) Warning
These data are only available for scientific research purposes.