| PUBCHEM ID |
71587417
|
| UNII |
FMN10170B8
|
| Preferred Term |
CHLOROPHYLL C3
|
| CAS |
111308-93-1
|
| INCHIKEY |
AXLMYDJSVAACBE-VKDSHVEMSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C(/C=C1\N=C(/C=C(/C(C(OC)=O)/C2C=C)\N/C2=C2)C(C=C)=C1C)/N1)=C(/C=C/C(O)=O)/C1=C(\[C@@H]1C(OC)=O)/C3=NC2=C(C)C3=C1O
|
| Total Surface Area |
459,85
|
| Relative PSA |
0,28555
|
| TPSA |
159,24
|
| cLogS |
-4,765
|
| MW |
630,655
|
| cLogP |
2,9544
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-1,6884
|
| DrugScore |
0,248932845162798
|
| 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 |
0,6364
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8682
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4171
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6081
|
| Carcinogenicity (Three-class) |
Non-required
|
