| PUBCHEM ID |
119057999
|
| UNII |
I38703UF1D
|
| Preferred Term |
3,3-DICHLOROHEXAHYDRO-7,9B-DIMETHYL-1H-4,6,9A-(EPOXYMETHENO)-2-OXACYCLOOCTA(CD)PENTALENE-2A,4A,7(5H,9BH)-TRIOL, (2AR-(2A.BETA.,4.BETA.,4A.ALPHA.,6.BETA.,7.BETA.,9A.BETA.,9B.ALPHA.,10R*))-
|
| CAS |
101199-68-2
|
| INCHIKEY |
QRAZVUKKKSJDNR-CYIQDBDSSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1(C2(CC3C(C)(CC4)O)O)C5(O)OCC14C3OC2C5(Cl)Cl
|
| Total Surface Area |
195,41
|
| Relative PSA |
0,30346
|
| TPSA |
79,15
|
| cLogS |
-2,937
|
| MW |
351,225
|
| cLogP |
0,6682
|
| H-Acceptors |
5
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
1,6996
|
| DrugScore |
0,104061243914971
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5959
|
| 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 |
1,3685
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6832
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9119
|
| Carcinogenicity (Three-class) |
Non-required
|
