Chemoinformaics analysis of Cis-3-Hexenyl Benzoate
Molecular Weight | 204.269 | nRot | 5 |
Heavy Atom Molecular Weight | 188.141 | nRig | 8 |
Exact Molecular Weight | 204.115 | nRing | 1 |
Solubility: LogS | -4.137 | nHRing | 0 |
Solubility: LogP | 3.941 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 33.9827 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.418 |
Synth | 1.879 |
Natural Product Likeliness | 0.587 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.235 |
MDCK | 0.00003 |
BBB | 0.176 |
PPB | 0.953661 |
VDSS | 1.419 |
FU | 0.0415156 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.318 |
CYP2c19-inh | 0.929 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.521 |
CYP2c9-sub | 0.757 |
CYP2d6-inh | 0.103 |
CYP2d6-sub | 0.196 |
CYP3a4-inh | 0.195 |
CYP3a4-sub | 0.158 |
CL | 12.992 |
T12 | 0.713 |
hERG | 0.104 |
Ames | 0.011 |
ROA | 0.006 |
SkinSen | 0.931 |
Carcinogencity | 0.271 |
EI | 0.992 |
Respiratory | 0.096 |
NR-Aromatase | 0.034 |
Antiviral | Yes |
Prediction | 0.576734 |