PUBCHEM ID |
4133
|
UNII |
LAV5U5022Y
|
Preferred Term |
METHYL SALICYLATE
|
CAS |
119-36-8
|
INCHIKEY |
OSWPMRLSEDHDFF-UHFFFAOYSA-N
|
Download |
mol2, pdbqt
|
mol2 |
|
Smiles |
COC(c(cccc1)c1O)=O
|
Total Surface Area |
119,62
|
Relative PSA |
0,30212
|
TPSA |
46,53
|
cLogS |
-1,461
|
MW |
152,149
|
cLogP |
1,2269
|
H-Acceptors |
3
|
H-Donors |
1
|
Ro5 violations |
0
|
Druglikeness |
-3,8432
|
DrugScore |
0,106673869750206
|
Mutagenic |
high
|
Tumorigenic |
none
|
Reproductive Effective |
high
|
Irritant |
high
|
Blood-Brain Barrier |
BBB+
|
Human Intestinal Absorption |
HIA+
|
Caco-2 Permeability I |
Caco2+
|
Caco-2 Permeability II |
1,1721
|
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 |
1,3325
|
Tetrahymena Pyriformis Toxicity I |
High TPT
|
Tetrahymena Pyriformis Toxicity II |
0,2089
|
Tetrahymena Pyriformis Toxicity |
High HBT
|
Biodegradation |
Ready biodegradable
|
Acute Oral Toxicity |
III
|
Rat Acute Toxicity |
2,1324
|
Carcinogenicity (Three-class) |
Non-required
|