| PUBCHEM ID |
118984403
|
| UNII |
G39A62TNH7
|
| Preferred Term |
PHTHALIC ACID TETRAHYDROABIETYL ALCOHOL DIESTER
|
| CAS |
36388-36-0
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@H](CC1)C[C@@H](CC2)[C@@H]1[C@@]1(C)[C@H]2[C@@](C)(COC(c(cccc2)c2C(OC[C@@](C)(CCC2)[C@@H](CC3)[C@]2(C)[C@H](CC2)[C@H]3C[C@@H]2C(C)C)=O)=O)CCC1
|
| Total Surface Area |
560,16
|
| Relative PSA |
0,082262
|
| TPSA |
52,6
|
| cLogS |
-10,822
|
| MW |
715,112
|
| cLogP |
11,914
|
| H-Acceptors |
4
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-4,8911
|
| DrugScore |
1,55892738541365E-02
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,0587
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
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 |
-0,4007
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
2,2242
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,5189
|
| Carcinogenicity (Three-class) |
Non-required
|
