| PUBCHEM ID |
102602383
|
| UNII |
298BBM170Z
|
| Preferred Term |
PHTHORAMYCIN
|
| CAS |
119313-46-1
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C[C@@H]([C@@H](C)CC1)O[C@@]1(C1)O[C@@H](C[C@]2(O)OC[C@@H](C)C[C@H]2/C=C/CCC[C@](C)([C@@H](C[C@@H]([C@@H](C)[C@@H]([C@@](C)(/C=C2)O)O)O)O)O)[C@@H](C)[C@H]1OC2=O)O
|
| Total Surface Area |
557,28
|
| Relative PSA |
0,25973
|
| TPSA |
195,6
|
| cLogS |
-5,785
|
| MW |
740,968
|
| cLogP |
4,2774
|
| H-Acceptors |
12
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-6,1883
|
| DrugScore |
0,144846333811045
|
| 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 |
0,2306
|
| 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 |
1,5414
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1888
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6154
|
| Carcinogenicity (Three-class) |
Non-required
|
