| PUBCHEM ID |
101306709
|
| UNII |
V9WUG372BX
|
| Preferred Term |
FUSICOCCIN C
|
| CAS |
26543-87-3
|
| INCHIKEY |
IEYDDQSCFAJEQD-AHQPFIERSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](COC(C)=O)C(C[C@H]1O)=C([C@@H]2O[C@@H]([C@H]([C@@H]3O)O)O[C@@H](COC(C)(C)C=C)[C@@H]3O)[C@]1(C)/C=C(/[C@H](COC)CC1)\[C@H]1[C@H](C)[C@@H]2O
|
| Total Surface Area |
470,37
|
| Relative PSA |
0,27327
|
| TPSA |
164,37
|
| cLogS |
-3,716
|
| MW |
638,792
|
| cLogP |
2,2643
|
| H-Acceptors |
11
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-5,8849
|
| DrugScore |
0,12055910762865
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1395
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1062
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8189
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,3489
|
| Carcinogenicity (Three-class) |
Non-required
|
