| PUBCHEM ID |
123133484
|
| UNII |
3J363KK66E
|
| Preferred Term |
EUCALYPTOSIN A
|
| CAS |
99520-78-2
|
| INCHIKEY |
YGHHWSRCTPQFFC-YSCNKMLASA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
N#C[C@H](c1ccccc1)O[C@H]([C@H]([C@@H]1O)O[C@H]([C@H]([C@@H]2O)O)O[C@@H](CO)[C@@H]2O)O[C@@H](CO)[C@@H]1O
|
| Total Surface Area |
317,44
|
| Relative PSA |
0,4576
|
| TPSA |
202,32
|
| cLogS |
-1,119
|
| MW |
457,43
|
| cLogP |
-3,0796
|
| H-Acceptors |
12
|
| H-Donors |
7
|
| Ro5 violations |
2
|
| Druglikeness |
-11,211
|
| DrugScore |
8,68510516971456E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,569
|
| P-glycoprotein Substrate |
Non-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 |
Non-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 |
Low FHMT
|
| Fish Toxicity II |
1,739
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,0148
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
2,7906
|
| Carcinogenicity (Three-class) |
Non-required
|
