| PUBCHEM ID |
71587955
|
| UNII |
T4H02O147G
|
| Preferred Term |
SIMMITECAN
|
| CAS |
1247847-78-4
|
| INCHIKEY |
UWNITDCAZZJJFF-GXUZKUJRSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@](C(C=C1N2Cc3cc4c(CC=C)c(OC(N(CC5)CCC5N5CCCCC5)=O)ccc4nc13)=C(CO1)C2=O)(C1=O)O
|
| Total Surface Area |
435,84
|
| Relative PSA |
0,21531
|
| TPSA |
112,51
|
| cLogS |
-4,713
|
| MW |
598,698
|
| cLogP |
3,8285
|
| H-Acceptors |
10
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-2,7766
|
| DrugScore |
0,226268871201635
|
| 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 |
1,2046
|
| 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 |
0,965
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5774
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6926
|
| Carcinogenicity (Three-class) |
Non-required
|
