| PUBCHEM ID |
101667972
|
| UNII |
GP3SE3H2BB
|
| Preferred Term |
AJACINE
|
| CAS |
509-17-1
|
| INCHIKEY |
NUXFDCYXMLVOFU-AYBRVATOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCN(CC(COC(c(cccc1)c1NC(C)=O)=O)(CC1)C(C2OC)C3(C(CC(C4OC)C(C5)OC)C4C45O)C1OC)C3C24O
|
| Total Surface Area |
436,24
|
| Relative PSA |
0,26887
|
| TPSA |
136,02
|
| cLogS |
-3,746
|
| MW |
628,76
|
| cLogP |
1,4676
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
4,8063
|
| DrugScore |
0,41049994226077
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5048
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1616
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4932
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,978
|
| Carcinogenicity (Three-class) |
Non-required
|
