Chemoinformaics analysis of CARVONE OXIDE
Molecular Weight | 166.22 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 10 |
Exact Molecular Weight | 166.099 | nRing | 2 |
Solubility: LogS | -2.01 | nHRing | 1 |
Solubility: LogP | 1.699 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 27.6391 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.438 |
Synth | 4.236 |
Natural Product Likeliness | 3.294 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.489 |
MDCK | 0.0000269 |
BBB | 0.958 |
PPB | 0.432561 |
VDSS | 1.049 |
FU | 0.643747 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.501 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.309 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.771 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.49 |
CL | 17.115 |
T12 | 0.764 |
hERG | 0.011 |
Ames | 0.149 |
ROA | 0.067 |
SkinSen | 0.149 |
Carcinogencity | 0.944 |
EI | 0.955 |
Respiratory | 0.923 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.910992 |