| PUBCHEM ID |
86278162
|
| UNII |
4KMR46N8V1
|
| Preferred Term |
2-BUTOXYETHYL GIBBERELLATE
|
| CAS |
6550-86-3
|
| INCHIKEY |
QOSIZXQHBCJMHY-UTLASXDASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCOCCOC([C@H]([C@H]1[C@]2(C)[C@@H](C=C3)O)[C@@](C[C@@]4(CC5)O)(CC4=C)[C@H]5[C@@]13OC2=O)=O
|
| Total Surface Area |
313,45
|
| Relative PSA |
0,2625
|
| TPSA |
102,29
|
| cLogS |
-3,548
|
| MW |
446,538
|
| cLogP |
1,7429
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-19,14
|
| DrugScore |
0,220552699942981
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6044
|
| 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 |
0,5708
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7754
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,944
|
| Carcinogenicity (Three-class) |
Non-required
|
