PUBCHEM ID |
985
|
UNII |
2V16EO95H1
|
Preferred Term |
PALMITIC ACID
|
CAS |
57-10-3
|
INCHIKEY |
IPCSVZSSVZVIGE-UHFFFAOYSA-N
|
Download |
mol2, pdbqt
|
mol2 |
|
Smiles |
CCCCCCCCCCCCCCCC(O)=O
|
Total Surface Area |
242,5
|
Relative PSA |
0,10779
|
TPSA |
37,3
|
cLogS |
-4,239
|
MW |
256,428
|
cLogP |
6,0625
|
H-Acceptors |
2
|
H-Donors |
1
|
Ro5 violations |
1
|
Druglikeness |
-25,216
|
DrugScore |
0,092678499045464
|
Mutagenic |
none
|
Tumorigenic |
high
|
Reproductive Effective |
none
|
Irritant |
high
|
Blood-Brain Barrier |
BBB+
|
Human Intestinal Absorption |
HIA+
|
Caco-2 Permeability I |
Caco2+
|
Caco-2 Permeability II |
1,395
|
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 |
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 |
1,892
|
Tetrahymena Pyriformis Toxicity I |
High TPT
|
Tetrahymena Pyriformis Toxicity II |
0,3852
|
Tetrahymena Pyriformis Toxicity |
High HBT
|
Biodegradation |
Ready biodegradable
|
Acute Oral Toxicity |
IV
|
Rat Acute Toxicity |
1,3275
|
Carcinogenicity (Three-class) |
Non-required
|