| PUBCHEM ID |
59248882
|
| UNII |
FV4G3O3WI2
|
| Preferred Term |
AM-103
|
| CAS |
1147872-22-7
|
| INCHIKEY |
NJJMCCVPHCNMPB-UHFFFAOYSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc(cc2)ccc2-c(cc2)cnc2OC)c(cc2)c1cc2OCc1ncccc1
|
| Total Surface Area |
471,11
|
| Relative PSA |
0,19622
|
| TPSA |
111,77
|
| cLogS |
-7,065
|
| MW |
609,789
|
| cLogP |
7,0722
|
| H-Acceptors |
7
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-5,5451
|
| DrugScore |
9,40053123445986E-02
|
| 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 |
1,0455
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
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 |
0,9978
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6155
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6079
|
| Carcinogenicity (Three-class) |
Non-required
|
