| PUBCHEM ID |
76968266
|
| UNII |
1VHT58TJ83
|
| Preferred Term |
COUMERMYCIN SODIUM
|
| CAS |
4575-42-2
|
| INCHIKEY |
WTUXHNVTMYDUAM-DHHSFAMCSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)([C@H]([C@@H]([C@@H]1O)OC(c2ccc(C)[nH]2)=O)OC)O[C@@H]1Oc(cc1)c(C)c(OC2=O)c1C(O)=C2NC(c1c[nH]c(C(NC(C(Oc2c3ccc(O[C@H]([C@H]([C@H]4OC(c5ccc(C)[nH]5)=O)O)OC(C)(C)[C@H]4OC)c2C)=O)=C3O)=O)c1C)=O
|
| Total Surface Area |
783,35
|
| Relative PSA |
0,37726
|
| TPSA |
347,07
|
| cLogS |
-7,68
|
| MW |
1110,09
|
| cLogP |
3,1286
|
| H-Acceptors |
25
|
| H-Donors |
9
|
| Ro5 violations |
3
|
| Druglikeness |
3,7297
|
| DrugScore |
0,147330705580124
|
| 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 |
0,4198
|
| 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 |
0,9894
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6823
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2621
|
| Carcinogenicity (Three-class) |
Non-required
|
