| PUBCHEM ID |
91800170
|
| UNII |
388H04NR0I
|
| Preferred Term |
VERATRIDINE HYDROCHLORIDE
|
| CAS |
11076-62-3
|
| INCHIKEY |
KNVXWFGVWDCFDA-XPIHVMJCSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(CC1)CN(CC(C(CC2(C(C)(CCC3OC(c(cc4)cc(OC)c4OC)=O)C4CCC22)OC34O)(C2(CC2O)O)O)C22O)C1C2(C)O
|
| Total Surface Area |
444,18
|
| Relative PSA |
0,30436
|
| TPSA |
178,61
|
| cLogS |
-4,141
|
| MW |
673,797
|
| cLogP |
1,3734
|
| H-Acceptors |
12
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
4,814
|
| DrugScore |
0,46464398328053
|
| 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 |
0,488
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2013
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6048
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,5684
|
| Carcinogenicity (Three-class) |
Non-required
|
