Chemoinformaics analysis of CANNABICYCLOLIC-ACID
Molecular Weight | 358.478 | nRot | 5 |
Heavy Atom Molecular Weight | 328.238 | nRig | 18 |
Exact Molecular Weight | 358.214 | nRing | 4 |
Solubility: LogS | -3.107 | nHRing | 1 |
Solubility: LogP | 6.574 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 59.9518 |
nHD | 2 | BPOL | 32.7002 |
QED | 0.717 |
Synth | 4.133 |
Natural Product Likeliness | 2.146 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.163 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.922 |
MDCK | 0.0000208 |
BBB | 0.162 |
PPB | 0.997351 |
VDSS | 0.349 |
FU | 0.0103572 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.784 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.533 |
CYP2c9-inh | 0.301 |
CYP2c9-sub | 0.735 |
CYP2d6-inh | 0.129 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.118 |
CL | 1.492 |
T12 | 0.066 |
hERG | 0.043 |
Ames | 0.011 |
ROA | 0.589 |
SkinSen | 0.048 |
Carcinogencity | 0.037 |
EI | 0.009 |
Respiratory | 0.948 |
NR-Aromatase | 0.785 |
Antiviral | Yes |
Prediction | 0.667908 |