Chemoinformaics analysis of cannabinerolic-acid
Molecular Weight | 410.422 | nRot | 2 |
Heavy Atom Molecular Weight | 388.246 | nRig | 2 |
Exact Molecular Weight | 410.137 | nRing | 5 |
Solubility: LogS | -7.013 | nHRing | 3 |
Solubility: LogP | 8.503 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 58.6934 |
nHD | 1 | BPOL | 31.6186 |
QED | 0.148 |
Synth | 2.147 |
Natural Product Likeliness | 0.573 |
NR-PPAR-gamma | 0.097 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.002 |
CACO-2 | -4.779 |
MDCK | 0.0000141 |
BBB | 0.056 |
PPB | 0.976583 |
VDSS | 3.177 |
FU | 0.01829 |
CYP1A2-inh | 0.402 |
CYP1A2-sub | 0.169 |
CYP2c19-inh | 0.412 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.193 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.29 |
CYP2d6-sub | 0.06 |
CYP3a4-inh | 0.428 |
CYP3a4-sub | 0.045 |
CL | 6.742 |
T12 | 0.165 |
hERG | 0.287 |
Ames | 0.004 |
ROA | 0.019 |
SkinSen | 0.972 |
Carcinogencity | 0.106 |
EI | 0.96 |
Respiratory | 0.604 |
NR-Aromatase | 0.228 |
Antiviral | Yes |
Prediction | 0.707599 |