| PUBCHEM ID |
121231159
|
| UNII |
RIO7RT8MFX
|
| Preferred Term |
METHYL (S)-2-(9-(CYCLOHEXYLMETHYL)-9H-CARBAZOLE-3-CARBOXAMIDO)-3,3-DIMETHYLBUTANOATE
|
| CAS |
|
| INCHIKEY |
FAWVRKNYDPKTDZ-XMMPIXPASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C)[C@@H](C(OC)=O)NC(c(cc1)cc2c1n(CC1CCCCC1)c1c2cccc1)=O
|
| Total Surface Area |
342,13
|
| Relative PSA |
0,15903
|
| TPSA |
60,33
|
| cLogS |
-5,529
|
| MW |
434,578
|
| cLogP |
5,3433
|
| H-Acceptors |
5
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-14,004
|
| DrugScore |
0,204481311041633
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,9106
|
| 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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,6014
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6504
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7334
|
| Carcinogenicity (Three-class) |
Non-required
|
