| PUBCHEM ID |
72710714
|
| UNII |
468MKM61AR
|
| Preferred Term |
PYROCALCIFEROL 3,5-DINITROBENZOATE
|
| CAS |
56613-84-4
|
| INCHIKEY |
ZLVWWOPHWGBVTH-BLSCZQLXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H](CC1)[C@]2(C)[C@@H]1C1=CC=C(C[C@H](CC3)OC(c4cc([N@H+]([O-])O)cc([N@H+]([O-])O)c4)=O)[C@]3(C)[C@H]1CC2
|
| Total Surface Area |
475,09
|
| Relative PSA |
0,23259
|
| TPSA |
109,78
|
| cLogS |
-8,759
|
| MW |
594,79
|
| cLogP |
7,7753
|
| H-Acceptors |
8
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-3,8616
|
| DrugScore |
0,051502153288916
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7342
|
| 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 |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
0,6536
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0121
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6651
|
| Carcinogenicity (Three-class) |
Non-required
|
