| PUBCHEM ID |
121492235
|
| UNII |
T3UU01KR2Y
|
| Preferred Term |
1-BENZYLSULFONYL-1A,9B-DIHYDROPHENANTHRO(9,10-B)AZIRINE
|
| CAS |
106686-67-3
|
| INCHIKEY |
ITJOKKLWPNWBPQ-CBQGHPETSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O=S(Cc1ccccc1)(N([C@@H]12)[C@@H]2c(cccc2)c2-c2c1cccc2)=O
|
| Total Surface Area |
241,42
|
| Relative PSA |
0,1248
|
| TPSA |
45,53
|
| cLogS |
-5,424
|
| MW |
347,437
|
| cLogP |
4,1062
|
| H-Acceptors |
3
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-8,3795
|
| DrugScore |
0,079979558211854
|
| 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 |
1,1669
|
| 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 |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
1,6997
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4174
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2942
|
| Carcinogenicity (Three-class) |
Non-required
|
