| PUBCHEM ID |
76955989
|
| UNII |
KLV7Y0UYLI
|
| Preferred Term |
PATIDEGIB HYDROCHLORIDE ISOPROPANOLATE
|
| CAS |
|
| INCHIKEY |
HHYYMWIYSJLBSC-ONTSKKBXSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]1[C@@](CC2)(CC(C)=C(C3)[C@H]2[C@@H](CC2)[C@@H]3[C@](C)(CC3)[C@@H]2C[C@H]3NS(C)(=O)=O)O[C@@H]2[C@@H]1NC[C@H](C)C2
|
| Total Surface Area |
362,9
|
| Relative PSA |
0,16947
|
| TPSA |
75,81
|
| cLogS |
-6,273
|
| MW |
504,777
|
| cLogP |
4,6665
|
| H-Acceptors |
5
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
3,8382
|
| DrugScore |
0,354420186483422
|
| 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 |
0,823
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
Strong 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 |
1,4216
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4993
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5753
|
| Carcinogenicity (Three-class) |
Non-required
|
