| PUBCHEM ID |
124037373
|
| UNII |
3787B9CKJO
|
| Preferred Term |
HEXAHYDRO-8-HYDROXY-4A,8-DIMETHYL-3H-3,7,10A-(EPOXYMETHENO)-1H-CYCLOOCTA(C)PYRAN-5(6H)-ONE, (3S-(3.ALPHA.,4A.BETA.,7.ALPHA.,8.BETA.,10A.ALPHA.,11S*))-
|
| CAS |
104532-67-4
|
| INCHIKEY |
AYFCYJFNLWTJRG-IODIMWHDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(CC1)(C(C2)C3OC(C4)OCC13C4(C)C2=O)O
|
| Total Surface Area |
165,65
|
| Relative PSA |
0,27854
|
| TPSA |
55,76
|
| cLogS |
-2,335
|
| MW |
252,309
|
| cLogP |
0,8878
|
| H-Acceptors |
4
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
2,4377
|
| DrugScore |
0,898695158311036
|
| 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 |
1,2435
|
| 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 |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,6713
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7743
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,794
|
| Carcinogenicity (Three-class) |
Non-required
|
