Chemoinformaics analysis of Geranyl acetate
Molecular Weight | 196.29 | nRot | 5 |
Heavy Atom Molecular Weight | 176.13 | nRig | 3 |
Exact Molecular Weight | 196.146 | nRing | 0 |
Solubility: LogS | -3.356 | nHRing | 0 |
Solubility: LogP | 4.38 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 34.9799 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.498 |
Synth | 2.548 |
Natural Product Likeliness | 2.401 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.433 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -4.42 |
MDCK | 0.0000242 |
BBB | 0.763 |
PPB | 0.878762 |
VDSS | 2.704 |
FU | 0.117924 |
CYP1A2-inh | 0.933 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.284 |
CYP2c19-sub | 0.519 |
CYP2c9-inh | 0.109 |
CYP2c9-sub | 0.496 |
CYP2d6-inh | 0.072 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.079 |
CYP3a4-sub | 0.241 |
CL | 9.707 |
T12 | 0.506 |
hERG | 0.013 |
Ames | 0.012 |
ROA | 0.014 |
SkinSen | 0.926 |
Carcinogencity | 0.3 |
EI | 0.983 |
Respiratory | 0.044 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.657874 |