Chemoinformaics analysis of pongamol
Molecular Weight | 362.425 | nRot | 7 |
Heavy Atom Molecular Weight | 340.249 | nRig | 19 |
Exact Molecular Weight | 362.152 | nRing | 3 |
Solubility: LogS | -6.209 | nHRing | 1 |
Solubility: LogP | 4.97 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 56.2874 |
nHD | 0 | BPOL | 27.2786 |
QED | 0.324 |
Synth | 3.264 |
Natural Product Likeliness | 0.536 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.798 |
MDCK | 0.0000222 |
BBB | 0.01 |
PPB | 0.996984 |
VDSS | 0.733 |
FU | 0.0125947 |
CYP1A2-inh | 0.945 |
CYP1A2-sub | 0.548 |
CYP2c19-inh | 0.947 |
CYP2c19-sub | 0.166 |
CYP2c9-inh | 0.938 |
CYP2c9-sub | 0.821 |
CYP2d6-inh | 0.593 |
CYP2d6-sub | 0.675 |
CYP3a4-inh | 0.913 |
CYP3a4-sub | 0.559 |
CL | 1.971 |
T12 | 0.042 |
hERG | 0.021 |
Ames | 0.017 |
ROA | 0.856 |
SkinSen | 0.046 |
Carcinogencity | 0.103 |
EI | 0.079 |
Respiratory | 0.86 |
NR-Aromatase | 0.715 |
Antiviral | Yes |
Prediction | 0.738251 |