Chemoinformaics analysis of CANNABICITRAN
Molecular Weight | 314.469 | nRot | 4 |
Heavy Atom Molecular Weight | 284.229 | nRig | 18 |
Exact Molecular Weight | 314.225 | nRing | 4 |
Solubility: LogS | -3.585 | nHRing | 2 |
Solubility: LogP | 7.315 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 56.6778 |
nHD | 0 | BPOL | 33.5682 |
QED | 0.671 |
Synth | 4.541 |
Natural Product Likeliness | 1.941 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.99 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.835 |
MDCK | 0.0000124 |
BBB | 0.42 |
PPB | 0.995867 |
VDSS | 4.487 |
FU | 0.0185982 |
CYP1A2-inh | 0.12 |
CYP1A2-sub | 0.888 |
CYP2c19-inh | 0.423 |
CYP2c19-sub | 0.946 |
CYP2c9-inh | 0.198 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.324 |
CYP2d6-sub | 0.252 |
CYP3a4-inh | 0.431 |
CYP3a4-sub | 0.723 |
CL | 5.75 |
T12 | 0.068 |
hERG | 0.046 |
Ames | 0.031 |
ROA | 0.151 |
SkinSen | 0.072 |
Carcinogencity | 0.172 |
EI | 0.012 |
Respiratory | 0.699 |
NR-Aromatase | 0.792 |
Antiviral | No |
Prediction | 0.917507 |