Chemoinformaics analysis of (1E,6Z)-gamma-humulene
Molecular Weight | 204.357 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 12 |
Exact Molecular Weight | 204.188 | nRing | 1 |
Solubility: LogS | -6.083 | nHRing | 0 |
Solubility: LogP | 5.522 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.485 |
Synth | 3.733 |
Natural Product Likeliness | 2.756 |
NR-PPAR-gamma | 0.064 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.606 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.592 |
MDCK | 0.0000118 |
BBB | 0.783 |
PPB | 0.952527 |
VDSS | 2.813 |
FU | 0.0220668 |
CYP1A2-inh | 0.74 |
CYP1A2-sub | 0.595 |
CYP2c19-inh | 0.567 |
CYP2c19-sub | 0.782 |
CYP2c9-inh | 0.524 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.8 |
CYP2d6-sub | 0.765 |
CYP3a4-inh | 0.492 |
CYP3a4-sub | 0.262 |
CL | 3.978 |
T12 | 0.261 |
hERG | 0.018 |
Ames | 0.005 |
ROA | 0.011 |
SkinSen | 0.967 |
Carcinogencity | 0.136 |
EI | 0.974 |
Respiratory | 0.809 |
NR-Aromatase | 0.048 |
Antiviral | Yes |
Prediction | 0.80739 |