| PUBCHEM ID |
72710626
|
| UNII |
0RM2Y48L7H
|
| Preferred Term |
RHODOMYCIN B HYDROCHLORIDE
|
| CAS |
1404-53-1
|
| INCHIKEY |
OVZTUPWGXPXDSO-QPTXHMAOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@](C[C@H](c(c(O)c1C(c(c2ccc3)c3O)=O)c3c(O)c1C2=O)O[C@H](C[C@H]1N(C)C)O[C@H](C)[C@@H]1O)([C@H]3O)O
|
| Total Surface Area |
372,15
|
| Relative PSA |
0,34457
|
| TPSA |
177,22
|
| cLogS |
-4,054
|
| MW |
543,567
|
| cLogP |
1,7633
|
| H-Acceptors |
11
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
6,7354
|
| DrugScore |
0,347190769545485
|
| 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 |
-0,0368
|
| 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 |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0051
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,683
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,2551
|
| Carcinogenicity (Three-class) |
Non-required
|
