Chemoinformaics analysis of morindaparvin-a
Molecular Weight | 118.179 | nRot | 1 |
Heavy Atom Molecular Weight | 108.099 | nRig | 35 |
Exact Molecular Weight | 118.078 | nRing | 1 |
Solubility: LogS | -2.795 | nHRing | 0 |
Solubility: LogP | 1.182 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 21.6979 |
nHD | 0 | BPOL | 10.0321 |
QED | 0.103 |
Synth | 6.826 |
Natural Product Likeliness | 2.594 |
NR-PPAR-gamma | 0.176 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.032 |
Pgp-sub | 0.06 |
HIA | 0.992 |
CACO-2 | -5.919 |
MDCK | 0.0000987 |
BBB | 0.097 |
PPB | 0.806439 |
VDSS | 0.353 |
FU | 0.0742826 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.169 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.538 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.021 |
CL | 0.686 |
T12 | 0.043 |
hERG | 0.039 |
Ames | 0.079 |
ROA | 0.811 |
SkinSen | 0.016 |
Carcinogencity | 0.012 |
EI | 0.002 |
Respiratory | 0.098 |
NR-Aromatase | 0.759 |
Antiviral | No |
Prediction | 0.888642 |