| PUBCHEM ID |
101301306
|
| UNII |
7T131EWT5D
|
| Preferred Term |
FONSECINONE B
|
| CAS |
95152-76-4
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@](CC(c1c(c(c2cc(OC)c3)c3OC)O)=O)(O)Oc1c2-c(c(OC)c(c(cc1OC(C)=C2)c3)c(O)c1C2=O)c3OC
|
| Total Surface Area |
412,21
|
| Relative PSA |
0,30417
|
| TPSA |
150,21
|
| cLogS |
-8,571
|
| MW |
588,563
|
| cLogP |
5,0856
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
3
|
| Druglikeness |
-4,1781
|
| DrugScore |
0,07267336293515
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,6732
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
0,6415
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,3642
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,7313
|
| Carcinogenicity (Three-class) |
Non-required
|
