| PUBCHEM ID |
121491706
|
| UNII |
XL240RV14F
|
| Preferred Term |
2,3-DIHYDRO-2,3-DIHYDROXYAFLATOXIN B1 3-CHLOROBENZOATE
|
| CAS |
64267-66-9
|
| INCHIKEY |
HMAJXTXGTZAYKC-PBIIQAGSSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
COc1cc(O[C@@H]([C@@H]2[C@@H]3O)O[C@@H]3OC(c3cccc(Cl)c3)=O)c2c(O2)c1C(CCC1=O)=C1C2=O
|
| Total Surface Area |
316,74
|
| Relative PSA |
0,32273
|
| TPSA |
117,59
|
| cLogS |
-4,773
|
| MW |
484,843
|
| cLogP |
3,2339
|
| H-Acceptors |
9
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-2,1814
|
| DrugScore |
0,110514911121384
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,6677
|
| 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 |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
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 |
-0,3579
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0368
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,2345
|
| Carcinogenicity (Three-class) |
Danger
|
