| PUBCHEM ID |
90478738
|
| UNII |
FR6282145Y
|
| Preferred Term |
SUPRASTEROL II
|
| CAS |
562-71-0
|
| INCHIKEY |
JXQOOYHTFYSRJG-RNYSHFCQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@H](C)/C=C/[C@H](C)[C@H](CC1)[C@](C)(CCC2)[C@H]1[C@]2([C@@H]1C2)[C@H]1C(C1)=C2CC[C@H]1O
|
| Total Surface Area |
307,73
|
| Relative PSA |
0,04257
|
| TPSA |
20,23
|
| cLogS |
-6,111
|
| MW |
396,656
|
| cLogP |
6,9536
|
| H-Acceptors |
1
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-3,367
|
| DrugScore |
5,79031475094655E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,7125
|
| 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 |
0,1084
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9374
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
2,585
|
| Carcinogenicity (Three-class) |
Non-required
|
