Chemoinformaics analysis of Geranyl formate
Molecular Weight | 182.263 | nRot | 6 |
Heavy Atom Molecular Weight | 164.119 | nRig | 3 |
Exact Molecular Weight | 182.131 | nRing | 0 |
Solubility: LogS | -3.061 | nHRing | 0 |
Solubility: LogP | 4.223 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 31.9763 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.358 |
Synth | 2.996 |
Natural Product Likeliness | 2.619 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.005 |
CACO-2 | -4.436 |
MDCK | 0.0000189 |
BBB | 0.994 |
PPB | 0.830558 |
VDSS | 3.889 |
FU | 0.116502 |
CYP1A2-inh | 0.933 |
CYP1A2-sub | 0.131 |
CYP2c19-inh | 0.433 |
CYP2c19-sub | 0.475 |
CYP2c9-inh | 0.135 |
CYP2c9-sub | 0.484 |
CYP2d6-inh | 0.125 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.216 |
CL | 11.086 |
T12 | 0.532 |
hERG | 0.008 |
Ames | 0.029 |
ROA | 0.016 |
SkinSen | 0.932 |
Carcinogencity | 0.711 |
EI | 0.903 |
Respiratory | 0.137 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.807516 |