Chemoinformaics analysis of Dihydropalmatine
Molecular Weight | 353.418 | nRot | 4 |
Heavy Atom Molecular Weight | 330.234 | nRig | 21 |
Exact Molecular Weight | 353.163 | nRing | 4 |
Solubility: LogS | -4.495 | nHRing | 2 |
Solubility: LogP | 3.735 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 54.7142 |
nHD | 0 | BPOL | 31.7278 |
QED | 0.84 |
Synth | 2.566 |
Natural Product Likeliness | 0.666 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.985 |
Pgp-sub | 0.793 |
HIA | 0.003 |
CACO-2 | -5.33 |
MDCK | 0.0000241 |
BBB | 0.604 |
PPB | 0.867395 |
VDSS | 0.986 |
FU | 0.0566322 |
CYP1A2-inh | 0.482 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.778 |
CYP2c19-sub | 0.918 |
CYP2c9-inh | 0.276 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.123 |
CYP2d6-sub | 0.939 |
CYP3a4-inh | 0.842 |
CYP3a4-sub | 0.827 |
CL | 9.086 |
T12 | 0.702 |
hERG | 0.326 |
Ames | 0.491 |
ROA | 0.105 |
SkinSen | 0.83 |
Carcinogencity | 0.106 |
EI | 0.013 |
Respiratory | 0.773 |
NR-Aromatase | 0.677 |
Antiviral | Yes |
Prediction | 0.662991 |