Chemoinformaics analysis of 1,8-CINEOLE
Molecular Weight | 154.253 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 9 |
Exact Molecular Weight | 154.136 | nRing | 3 |
Solubility: LogS | -1.918 | nHRing | 2 |
Solubility: LogP | 2.582 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 10 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 29.5043 |
nHD | 0 | BPOL | 19.7937 |
QED | 0.521 |
Synth | 3.953 |
Natural Product Likeliness | 2.776 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.414 |
MDCK | 0.0000191 |
BBB | 0.853 |
PPB | 0.900933 |
VDSS | 2.434 |
FU | 0.168681 |
CYP1A2-inh | 0.095 |
CYP1A2-sub | 0.569 |
CYP2c19-inh | 0.235 |
CYP2c19-sub | 0.914 |
CYP2c9-inh | 0.136 |
CYP2c9-sub | 0.804 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.549 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.234 |
CL | 8.066 |
T12 | 0.352 |
hERG | 0.026 |
Ames | 0.01 |
ROA | 0.045 |
SkinSen | 0.199 |
Carcinogencity | 0.7 |
EI | 0.948 |
Respiratory | 0.182 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.930817 |