Chemoinformaics analysis of GERANIOL-BUTYRATE
Molecular Weight | 224.344 | nRot | 7 |
Heavy Atom Molecular Weight | 200.152 | nRig | 3 |
Exact Molecular Weight | 224.178 | nRing | 0 |
Solubility: LogS | -4.588 | nHRing | 0 |
Solubility: LogP | 5.191 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 40.987 |
nHD | 0 | BPOL | 26.681 |
QED | 0.482 |
Synth | 2.509 |
Natural Product Likeliness | 1.896 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.908 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.441 |
MDCK | 0.000024 |
BBB | 0.245 |
PPB | 0.940616 |
VDSS | 3.944 |
FU | 0.0480506 |
CYP1A2-inh | 0.978 |
CYP1A2-sub | 0.145 |
CYP2c19-inh | 0.666 |
CYP2c19-sub | 0.464 |
CYP2c9-inh | 0.496 |
CYP2c9-sub | 0.852 |
CYP2d6-inh | 0.09 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.202 |
CYP3a4-sub | 0.215 |
CL | 16.195 |
T12 | 0.494 |
hERG | 0.017 |
Ames | 0.005 |
ROA | 0.026 |
SkinSen | 0.934 |
Carcinogencity | 0.24 |
EI | 0.957 |
Respiratory | 0.116 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.789301 |