Chemoinformaics analysis of CANNABIELSOIC-ACID-A
Molecular Weight | 374.477 | nRot | 6 |
Heavy Atom Molecular Weight | 344.237 | nRig | 17 |
Exact Molecular Weight | 374.209 | nRing | 3 |
Solubility: LogS | -3.582 | nHRing | 1 |
Solubility: LogP | 5.509 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 60.7538 |
nHD | 3 | BPOL | 32.7002 |
QED | 0.507 |
Synth | 4.18 |
Natural Product Likeliness | 2.446 |
NR-PPAR-gamma | 0.948 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.002 |
HIA | 0.014 |
CACO-2 | -4.931 |
MDCK | 0.0000163 |
BBB | 0.119 |
PPB | 0.970866 |
VDSS | 0.408 |
FU | 0.0177498 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.85 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.457 |
CYP2c9-inh | 0.198 |
CYP2c9-sub | 0.179 |
CYP2d6-inh | 0.148 |
CYP2d6-sub | 0.153 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.137 |
CL | 1.67 |
T12 | 0.149 |
hERG | 0.048 |
Ames | 0.011 |
ROA | 0.608 |
SkinSen | 0.044 |
Carcinogencity | 0.06 |
EI | 0.011 |
Respiratory | 0.88 |
NR-Aromatase | 0.469 |
Antiviral | No |
Prediction | 0.658565 |