| PUBCHEM ID |
71587763
|
| UNII |
7IYQ30782X
|
| Preferred Term |
ORVEPITANT HYDROCHLORIDE
|
| CAS |
579475-21-1
|
| INCHIKEY |
WKIIEDMRXGVSOO-ISFOHNRCSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C(N(CC[C@H](C1)N(CC2)C[C@@H](CC3)N2C3=O)[C@@H]1c(cc1)c(C)cc1F)=O
|
| Total Surface Area |
431,35
|
| Relative PSA |
0,093381
|
| TPSA |
47,1
|
| cLogS |
-5,11
|
| MW |
628,631
|
| cLogP |
5,8219
|
| H-Acceptors |
6
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-2,5998
|
| DrugScore |
0,151052035448632
|
| 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 |
0,9954
|
| 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 |
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 |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,559
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5748
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6435
|
| Carcinogenicity (Three-class) |
Non-required
|
