| PUBCHEM ID |
76972086
|
| UNII |
DS3HL8ZKNO
|
| Preferred Term |
CHALCOMYCIN
|
| CAS |
20283-48-1
|
| INCHIKEY |
KLGADJPDTCIJLO-RVMREVNESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@@H]([C@H]1O)OC)O[C@H]1O[C@@H]([C@@H](C)C[C@@](C)(C(/C=C/[C@@H]1O[C@H]1[C@H](CO[C@@H]([C@@H]([C@@H]1OC)OC)O[C@H](C)[C@H]1O)[C@@H](C)O1)=O)O)[C@@H](C)/C=C/C1=O
|
| Total Surface Area |
526,73
|
| Relative PSA |
0,30951
|
| TPSA |
181,2
|
| cLogS |
-3,681
|
| MW |
700,816
|
| cLogP |
1,2726
|
| H-Acceptors |
14
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
1,5095
|
| DrugScore |
0,435133077345713
|
| 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 |
0,6237
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0397
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,1406
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9244
|
| Carcinogenicity (Three-class) |
Non-required
|
