| PUBCHEM ID |
70687265
|
| UNII |
S65216469V
|
| Preferred Term |
ROSARAMICIN STEARATE
|
| CAS |
51547-64-9
|
| INCHIKEY |
NTRKBPHPPMYMKJ-VHXUMFCXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H]([C@H](C)[C@H]1O[C@]1(C)/C=C/C([C@@H](C)C[C@@H](CC=O)[C@H]([C@H](C)[C@H](C1)O)O[C@H]([C@H]2O)O[C@@H](C)C[C@H]2N(C)C)=O)OC1=O
|
| Total Surface Area |
452,48
|
| Relative PSA |
0,25751
|
| TPSA |
135,13
|
| cLogS |
-3,863
|
| MW |
581,744
|
| cLogP |
2,2039
|
| H-Acceptors |
10
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
5,6025
|
| DrugScore |
0,325197943103174
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5739
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
1,4279
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4975
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
2,4588
|
| Carcinogenicity (Three-class) |
Non-required
|
