Chemoinformaics analysis of TERPENE
Molecular Weight | 172.268 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 6 |
Exact Molecular Weight | 172.146 | nRing | 1 |
Solubility: LogS | -0.549 | nHRing | 0 |
Solubility: LogP | 0.884 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
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 | 20 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 31.6399 |
nHD | 2 | BPOL | 20.0641 |
QED | 0.632 |
Synth | 2.851 |
Natural Product Likeliness | 2.074 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.288 |
MDCK | 0.0000191 |
BBB | 0.906 |
PPB | 0.536482 |
VDSS | 0.833 |
FU | 0.558127 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.317 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.776 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.882 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.314 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.15 |
CL | 9.369 |
T12 | 0.564 |
hERG | 0.016 |
Ames | 0.008 |
ROA | 0.016 |
SkinSen | 0.212 |
Carcinogencity | 0.291 |
EI | 0.983 |
Respiratory | 0.02 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.900617 |