Chemoinformaics analysis of ?-Cymenene
Molecular Weight | 132.206 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 7 |
Exact Molecular Weight | 132.094 | nRing | 1 |
Solubility: LogS | -4.128 | nHRing | 0 |
Solubility: LogP | 3.904 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 24.7015 |
nHD | 0 | BPOL | 12.0385 |
QED | 0.551 |
Synth | 1.633 |
Natural Product Likeliness | -0.016 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.344 |
MDCK | 0.0000244 |
BBB | 0.891 |
PPB | 0.850011 |
VDSS | 1.453 |
FU | 0.184758 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.848 |
CYP2c19-sub | 0.708 |
CYP2c9-inh | 0.488 |
CYP2c9-sub | 0.799 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.783 |
CYP3a4-inh | 0.079 |
CYP3a4-sub | 0.407 |
CL | 10.755 |
T12 | 0.568 |
hERG | 0.071 |
Ames | 0.068 |
ROA | 0.095 |
SkinSen | 0.818 |
Carcinogencity | 0.497 |
EI | 0.991 |
Respiratory | 0.052 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.913835 |