| PUBCHEM ID |
71587284
|
| UNII |
97SK7L66LH
|
| Preferred Term |
CALCITRIOL MONOHYDRATE
|
| CAS |
77326-95-5
|
| INCHIKEY |
VMBWEMQRTFKRSU-RFHBVEJWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](CCCC(C)(C)O)[C@H](CC1)[C@](C)(CC/C2)[C@H]1/C2=C/C=C(/C[C@@H](C[C@H]1O)O)\C1=C
|
| Total Surface Area |
334,18
|
| Relative PSA |
0,1176
|
| TPSA |
60,69
|
| cLogS |
-5,146
|
| MW |
416,643
|
| cLogP |
5,9646
|
| H-Acceptors |
3
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-5,1086
|
| DrugScore |
0,203261755032925
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,1589
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
0,3268
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9964
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
5,1352
|
| Carcinogenicity (Three-class) |
Non-required
|
