| PUBCHEM ID |
119081344
|
| UNII |
RF96L4A5WL
|
| Preferred Term |
7-HYDROXY-7,8-DIHYDROBENZO(A)PYRENE, (R)-
|
| CAS |
105299-29-4
|
| INCHIKEY |
CKLFVNJOVKIITI-GOSISDBHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O[C@@H](CC=C1)c2c1c1ccc(cccc3cc4)c3c1c4c2
|
| Total Surface Area |
198,25
|
| Relative PSA |
0,066078
|
| TPSA |
20,23
|
| cLogS |
-6,751
|
| MW |
270,33
|
| cLogP |
4,9566
|
| H-Acceptors |
1
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-1,6425
|
| DrugScore |
0,117318241847974
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,6006
|
| 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 |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,9333
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,3248
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4057
|
| Carcinogenicity (Three-class) |
Non-required
|
