Chemoinformaics analysis of Geniculatin
Molecular Weight | 1249.1 | nRot | 16 |
Heavy Atom Molecular Weight | 1192.65 | nRig | 66 |
Exact Molecular Weight | 1248.3 | nRing | 11 |
Solubility: LogS | -5.055 | nHRing | 4 |
Solubility: LogP | 3.887 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 146 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 90 | No. of Aromatic Carbocycles | 6 |
nHetero | 28 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 62 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 44 |
No. of Oxygen atom | 28 | No. of Arom Bond | 46 |
nHA | 28 | APOL | 163.336 |
nHD | 14 | BPOL | 77.0116 |
QED | 0.062 |
Synth | 6.145 |
Natural Product Likeliness | 0.819 |
NR-PPAR-gamma | 0.931 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.977 |
Pgp-sub | 0.079 |
HIA | 0.694 |
CACO-2 | -6.621 |
MDCK | 0.00000537 |
BBB | 0 |
PPB | 0.91215 |
VDSS | 0.369 |
FU | 0.0737242 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.034 |
CYP2c9-inh | 0.371 |
CYP2c9-sub | 0.813 |
CYP2d6-inh | 0.072 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.103 |
CYP3a4-sub | 0.026 |
CL | 2.831 |
T12 | 0.237 |
hERG | 0.228 |
Ames | 0.638 |
ROA | 0.031 |
SkinSen | 0.722 |
Carcinogencity | 0.066 |
EI | 0.854 |
Respiratory | 0 |
NR-Aromatase | 0.918 |
Antiviral | Yes |
Prediction | 0.775317 |