| PUBCHEM ID |
90479276
|
| UNII |
2Z504YT5AG
|
| Preferred Term |
VOACAMINE
|
| CAS |
3371-85-5
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C[C@@H](C[C@]12C(OC)=O)C3)[C@H]2N3CCc2c1[nH]c(cc1[C@@H](C[C@@H]([C@@H]([C@@H](C3)N(C)/C4)C(OC)=O)/C4=C/C)c4c3c(cccc3)c3[nH]4)c2cc1OC
|
| Total Surface Area |
519,98
|
| Relative PSA |
0,17531
|
| TPSA |
99,89
|
| cLogS |
-6,624
|
| MW |
704,909
|
| cLogP |
6,2424
|
| H-Acceptors |
9
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
2,7216
|
| DrugScore |
0,186303158406937
|
| 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 |
0,7302
|
| 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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7793
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,698
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9345
|
| Carcinogenicity (Three-class) |
Non-required
|
