| PUBCHEM ID |
76969872
|
| UNII |
BKJ05UZO99
|
| Preferred Term |
SUPRASTEROL OF CALCIPOTRIOL
|
| CAS |
|
| INCHIKEY |
LWJGKCLRCKYXGO-KPVCKDFMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H]([C@H](CC1)[C@](C)(CCC2)[C@H]1[C@]2([C@H]1C2)[C@@H]1C(C[C@@H](C1)O)=C2[C@@H]1O)/C=C/[C@@H](C1CC1)O
|
| Total Surface Area |
296,41
|
| Relative PSA |
0,13259
|
| TPSA |
60,69
|
| cLogS |
-5,239
|
| MW |
412,612
|
| cLogP |
4,5068
|
| H-Acceptors |
3
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-0,64266
|
| DrugScore |
0,122952445212326
|
| 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 |
1,3811
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
0,8419
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6596
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,1506
|
| Carcinogenicity (Three-class) |
Non-required
|
