| PUBCHEM ID |
90478435
|
| UNII |
LQV1Q96WQY
|
| Preferred Term |
VERNAMYCIN C
|
| CAS |
14014-70-1
|
| INCHIKEY |
PCRZFPGJPKPMQB-LNQSXZRDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C(N(CCC1)[C@@H]1C(N(C)[C@@H](Cc(cc1)ccc1N(C)C)C(N[C@@H](CC(O)=O)C(N[C@@H](c1ccccc1)C(O[C@@H](C)[C@@H]1NC(c2ncccc2O)=O)=O)=O)=O)=O)=O)NC1=O
|
| Total Surface Area |
637,34
|
| Relative PSA |
0,32633
|
| TPSA |
256,98
|
| cLogS |
-3,348
|
| MW |
856,931
|
| cLogP |
-0,4805
|
| H-Acceptors |
19
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
8,2819
|
| DrugScore |
0,279013576723202
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3522
|
| P-glycoprotein Substrate |
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 |
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 |
1,1725
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5066
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,1095
|
| Carcinogenicity (Three-class) |
Non-required
|
