| PUBCHEM ID |
101588305
|
| UNII |
72U0C7PAAV
|
| Preferred Term |
CANCENTRINE
|
| CAS |
29477-90-5
|
| INCHIKEY |
XWPPHGONALRWBY-IQXPYEGDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(CC1)C(Cc2ccc3OC)C(C4)C11c2c3OC1C4(C1=O)N(CC2)C3=C1c(ccc(OC)c1O)c1Oc1c3c2ccc1OC
|
| Total Surface Area |
405,82
|
| Relative PSA |
0,20512
|
| TPSA |
89,93
|
| cLogS |
-6,163
|
| MW |
606,673
|
| cLogP |
4,4704
|
| H-Acceptors |
9
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
6,5101
|
| DrugScore |
0,184081173928158
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,3467
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
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 |
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 |
0,5331
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6894
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,1671
|
| Carcinogenicity (Three-class) |
Non-required
|
