Chemoinformaics analysis of Carene
Molecular Weight | 136.238 | nRot | 0 |
Heavy Atom Molecular Weight | 120.11 | nRig | 8 |
Exact Molecular Weight | 136.125 | nRing | 2 |
Solubility: LogS | -4.652 | nHRing | 0 |
Solubility: LogP | 4.36 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 27.3687 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.449 |
Synth | 3.688 |
Natural Product Likeliness | 2.769 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.307 |
MDCK | 0.000021 |
BBB | 0.804 |
PPB | 0.915159 |
VDSS | 3.601 |
FU | 0.119429 |
CYP1A2-inh | 0.706 |
CYP1A2-sub | 0.324 |
CYP2c19-inh | 0.339 |
CYP2c19-sub | 0.839 |
CYP2c9-inh | 0.275 |
CYP2c9-sub | 0.77 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.448 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.23 |
CL | 16.061 |
T12 | 0.132 |
hERG | 0.01 |
Ames | 0.004 |
ROA | 0.035 |
SkinSen | 0.785 |
Carcinogencity | 0.147 |
EI | 0.98 |
Respiratory | 0.266 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.9127 |