| PUBCHEM ID |
76210636
|
| UNII |
W4ORV25OJO
|
| Preferred Term |
CRYPTOPHYCIN 53
|
| CAS |
186256-68-8
|
| INCHIKEY |
LSXOBYNBRKOTIQ-MBQKXPENSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@@H](C(O[C@@H](C/C=C/C(N[C@H](Cc(cc1)cc(Cl)c1OC)C(NCC1(C)C)=O)=O)[C@H](C)[C@@H]2O[C@H]2c2ccccc2)=O)OC1=O
|
| Total Surface Area |
516,02
|
| Relative PSA |
0,23784
|
| TPSA |
132,56
|
| cLogS |
-6,151
|
| MW |
669,212
|
| cLogP |
5,214
|
| H-Acceptors |
10
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
2,8927
|
| DrugScore |
0,146248288712786
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,8608
|
| 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 |
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 |
0,9558
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7432
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,653
|
| Carcinogenicity (Three-class) |
Non-required
|
