Chemoinformaics analysis of CANNABINOL
Molecular Weight | 310.437 | nRot | 4 |
Heavy Atom Molecular Weight | 284.229 | nRig | 16 |
Exact Molecular Weight | 310.193 | nRing | 3 |
Solubility: LogS | -6.181 | nHRing | 1 |
Solubility: LogP | 6.681 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 54.0106 |
nHD | 1 | BPOL | 27.8194 |
QED | 0.731 |
Synth | 2.464 |
Natural Product Likeliness | 1.194 |
NR-PPAR-gamma | 0.92 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -5.045 |
MDCK | 0.0000128 |
BBB | 0.26 |
PPB | 0.996377 |
VDSS | 2.688 |
FU | 0.0103253 |
CYP1A2-inh | 0.792 |
CYP1A2-sub | 0.791 |
CYP2c19-inh | 0.886 |
CYP2c19-sub | 0.162 |
CYP2c9-inh | 0.551 |
CYP2c9-sub | 0.878 |
CYP2d6-inh | 0.808 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.325 |
CYP3a4-sub | 0.585 |
CL | 4.029 |
T12 | 0.07 |
hERG | 0.05 |
Ames | 0.042 |
ROA | 0.055 |
SkinSen | 0.113 |
Carcinogencity | 0.065 |
EI | 0.475 |
Respiratory | 0.371 |
NR-Aromatase | 0.749 |
Antiviral | No |
Prediction | 0.642792 |