| PUBCHEM ID |
73415869
|
| UNII |
W291NWW1C0
|
| Preferred Term |
SODIUM COPPER CHLOROPHYLLIN B
|
| CAS |
28302-36-5
|
| INCHIKEY |
KYLOFEQLMQEHBO-JOKPRTCASA-I
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC/C1=C(/C=C(/C(C)/C2C(O)=O)\N/C2=C(/CC(O)=O)\C([C@@H](CCC(O)=O)/[C@@H]2C)=N/C2=C\C(C(C)/C2C=C)=N/C2=C2)N=C2/C1=C\O
|
| Total Surface Area |
449,16
|
| Relative PSA |
0,30615
|
| TPSA |
181,24
|
| cLogS |
-5,136
|
| MW |
610,665
|
| cLogP |
2,8289
|
| H-Acceptors |
11
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-0,73382
|
| DrugScore |
0,278514849153411
|
| 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 |
0,1638
|
| P-glycoprotein Substrate |
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 |
Substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
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 |
1,3185
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4382
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5744
|
| Carcinogenicity (Three-class) |
Non-required
|
