| PUBCHEM ID |
71587882
|
| UNII |
ML1L47JX7R
|
| Preferred Term |
DOCOSYLOXYMETHOXYBENZYL AZAFULLERENEDIONE
|
| CAS |
943912-75-2
|
| INCHIKEY |
AQKPPGWPERFFEN-UHFFFAOYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCCCCCCCCCCOc(ccc(CN(c(c(c(c1c23)c4c5c6c7c89)c6c6c8C8=C%10C%11=C%12C%13=C%14C%15=C3C3=C%16C1=C4C1=C4C5=C7C5=C7C9=C8C8=C%11c9c%13c%11c%14c3c3c%16c1c1c4c5c4c7c8c9c5c%11c3c1c45)c2C%15=C%12C%10=O)C6=O)c1)c1OC
|
| Total Surface Area |
746,3
|
| Relative PSA |
0,066501
|
| TPSA |
55,84
|
| cLogS |
-21,045
|
| MW |
1212,41
|
| cLogP |
17,239
|
| H-Acceptors |
5
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-17,083
|
| DrugScore |
1,35026824675367E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,0443
|
| 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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,7859
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6095
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5524
|
| Carcinogenicity (Three-class) |
Non-required
|
