| PUBCHEM ID |
71768128
|
| UNII |
XRV46R3BSQ
|
| Preferred Term |
PHRENOSIN
|
| CAS |
586-02-7
|
| INCHIKEY |
ZXWQZGROTQMXME-DRXHHKTBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(N[C@H](CO[C@H]([C@H]([C@@H]1O)O)O[C@@H](CO)[C@H]1O)[C@H](/C=C/CCCCCCCCCCCCC)O)=O)O
|
| Total Surface Area |
719,93
|
| Relative PSA |
0,17099
|
| TPSA |
168,94
|
| cLogS |
-9,286
|
| MW |
828,264
|
| cLogP |
12,173
|
| H-Acceptors |
10
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-23,13
|
| DrugScore |
6,46072924156786E-02
|
| 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 |
-0,1768
|
| 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 |
Low FHMT
|
| Fish Toxicity II |
1,8036
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3507
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2767
|
| Carcinogenicity (Three-class) |
Non-required
|
