| PUBCHEM ID |
71587027
|
| UNII |
008W2KH70E
|
| Preferred Term |
CHLOROPHYLL C1
|
| CAS |
18901-56-9
|
| INCHIKEY |
DGNIJJSSARBJSH-QIEHNWLWSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC/C1=C(C)C(/C=C(/C(C=C)/C2C)\N/C2=C\C(C(C)/C2/C=C/C(O)=O)=N/C2=C(/[C@@H]2C(OC)=O)\C3=N4)=N/C1=C\C4=C(C)C3=C2O
|
| Total Surface Area |
433,58
|
| Relative PSA |
0,24971
|
| TPSA |
132,94
|
| cLogS |
-5,223
|
| MW |
588,662
|
| cLogP |
3,9883
|
| H-Acceptors |
9
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-1,5273
|
| DrugScore |
0,231712349601316
|
| 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 |
0,497
|
| 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 |
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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,8251
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4477
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6678
|
| Carcinogenicity (Three-class) |
Non-required
|
