| PUBCHEM ID |
71587982
|
| UNII |
6482CJV0PZ
|
| Preferred Term |
6-(3-(3-HYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)-4-METHOXYPHENYL)NAPHTHALENE-2-CARBOXYLIC ACID
|
| CAS |
1346599-76-5
|
| INCHIKEY |
ZVFMDETWRVTMJF-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc(cc1)c([C@](C[C@H](C2)C3)(C[C@@H]2C2)C[C@]23O)cc1-c1ccc(cc(cc2)C(O)=O)c2c1
|
| Total Surface Area |
308,21
|
| Relative PSA |
0,15976
|
| TPSA |
66,76
|
| cLogS |
-7,597
|
| MW |
428,526
|
| cLogP |
5,2352
|
| H-Acceptors |
4
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
-0,20827
|
| DrugScore |
6,83911304609293E-02
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,5026
|
| P-glycoprotein Substrate |
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 |
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 |
0,683
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,3576
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0829
|
| Carcinogenicity (Three-class) |
Non-required
|
