| PUBCHEM ID |
88485705
|
| UNII |
L39993SL3Y
|
| Preferred Term |
1,2,3,4,5,6,7-HEPTACHLORO-2-NORBORNENE, (ENDO,ENDO,SYN)-
|
| CAS |
131441-98-0
|
| INCHIKEY |
LLYGSKQYJXFPHC-AAXLUQEVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cl[C@H]([C@@H]([C@@]([C@@H]1Cl)(C(Cl)=C2Cl)Cl)Cl)[C@@]12Cl
|
| Total Surface Area |
175,68
|
| Relative PSA |
0
|
| TPSA |
0
|
| cLogS |
-5,119
|
| MW |
335,272
|
| cLogP |
4,5206
|
| H-Acceptors |
0
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-0,68183
|
| DrugScore |
0,152772619745794
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,8068
|
| 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 |
Lysosome
|
| 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 |
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 |
0,1037
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0299
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6514
|
| Carcinogenicity (Three-class) |
Non-required
|
