| PUBCHEM ID |
102403689
|
| UNII |
79E2H0Q9R3
|
| Preferred Term |
COTYLENIN B
|
| CAS |
12708-38-2
|
| INCHIKEY |
OQIDAXFFANCGIE-XWJJHAMOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C(CC1)=C([C@H]([C@@H]([C@H](C)[C@@H]2CC3)O)O[C@H]([C@@H]([C@H]4O5)O)O[C@H](COC)[C@@]44O[C@@](C)([C@H](CCl)O)[C@@H]5O4)[C@@]1(C)/C=C2/[C@]3(COC)O
|
| Total Surface Area |
452,23
|
| Relative PSA |
0,27066
|
| TPSA |
145,53
|
| cLogS |
-3,905
|
| MW |
659,21
|
| cLogP |
1,814
|
| H-Acceptors |
11
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-2,7357
|
| DrugScore |
4,43562938361456E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6576
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8268
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9335
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,488
|
| Carcinogenicity (Three-class) |
Danger
|
