| PUBCHEM ID |
90659015
|
| UNII |
1KBI5186B9
|
| Preferred Term |
.BETA.-AFLATREM
|
| CAS |
144446-23-1
|
| INCHIKEY |
ONMXSHAELZXSPO-SDPXOEJRSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C=C)c(cc1)cc2c1[nH]c1c2C[C@H](CC2)[C@@]1(C)[C@@](C)(CC[C@@]1(C3=CC4=O)OC(C)(C)[C@H]4O1)[C@]23O
|
| Total Surface Area |
353,1
|
| Relative PSA |
0,17029
|
| TPSA |
71,55
|
| cLogS |
-6,657
|
| MW |
501,665
|
| cLogP |
5,2312
|
| H-Acceptors |
5
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-5,2879
|
| DrugScore |
0,157153046975081
|
| 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 |
0,9915
|
| 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 |
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 |
0,4936
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8494
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9184
|
| Carcinogenicity (Three-class) |
Non-required
|
