Chemoinformaics analysis of Caparrapidiol
Molecular Weight | 240.387 | nRot | 8 |
Heavy Atom Molecular Weight | 212.163 | nRig | 2 |
Exact Molecular Weight | 240.209 | nRing | 0 |
Solubility: LogS | -2.884 | nHRing | 0 |
Solubility: LogP | 3.378 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 45.3242 |
nHD | 2 | BPOL | 28.0898 |
QED | 0.636 |
Synth | 3.823 |
Natural Product Likeliness | 2.559 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.324 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.428 |
MDCK | 0.000019 |
BBB | 0.899 |
PPB | 0.883765 |
VDSS | 1.275 |
FU | 0.155495 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.247 |
CYP2c19-inh | 0.189 |
CYP2c19-sub | 0.838 |
CYP2c9-inh | 0.086 |
CYP2c9-sub | 0.553 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0.655 |
CYP3a4-sub | 0.314 |
CL | 9.523 |
T12 | 0.326 |
hERG | 0.026 |
Ames | 0.004 |
ROA | 0.009 |
SkinSen | 0.634 |
Carcinogencity | 0.112 |
EI | 0.956 |
Respiratory | 0.013 |
NR-Aromatase | 0.057 |
Antiviral | Yes |
Prediction | 0.79013 |