| PUBCHEM ID |
76959691
|
| UNII |
DG6K6OFK9L
|
| Preferred Term |
10-(10-OXO-10,11-DIHYDRO-5H-DIBENZO(B,F)AZEPINE-5-CARBOXAMIDO)-5H-DIBENZO(B,F)AZEPINE-5-CARBOXAMIDE
|
| CAS |
|
| INCHIKEY |
CXSTYSZFKJZYLN-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NC(N1c(cccc2)c2C(NC(N(c2c(C3)cccc2)c(cccc2)c2C3=O)=O)=Cc2c1cccc2)=O
|
| Total Surface Area |
357,84
|
| Relative PSA |
0,20386
|
| TPSA |
95,74
|
| cLogS |
-9,489
|
| MW |
486,53
|
| cLogP |
6,0639
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
3,7
|
| DrugScore |
0,241675544800263
|
| 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 |
1,3781
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
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 |
Non-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 |
Low FHMT
|
| Fish Toxicity II |
1,2586
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5091
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1734
|
| Carcinogenicity (Three-class) |
Non-required
|
