| PUBCHEM ID |
123133549
|
| UNII |
19VSN4AH4J
|
| Preferred Term |
7-0-ACETYLCYTOCHALASIN A
|
| CAS |
14110-65-7
|
| INCHIKEY |
XVNAUIOFBUINAK-QNEGYPHMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@@H]([C@H](Cc1ccccc1)NC1=O)[C@@]1([C@H]([C@@H]1OC(C)=O)/C=C/C[C@H](C)CCCC(/C=C2)=O)OC2=O)C1=C
|
| Total Surface Area |
401,96
|
| Relative PSA |
0,20803
|
| TPSA |
98,77
|
| cLogS |
-5,252
|
| MW |
519,636
|
| cLogP |
4,8354
|
| H-Acceptors |
7
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-7,675
|
| DrugScore |
0,119779321336116
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7345
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Plasma membrane
|
| 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 |
High 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 |
0,2467
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8087
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7917
|
| Carcinogenicity (Three-class) |
Non-required
|
