Chemoinformaics analysis of Cunaniol
Molecular Weight | 214.264 | nRot | 1 |
Heavy Atom Molecular Weight | 200.152 | nRig | 10 |
Exact Molecular Weight | 214.099 | nRing | 1 |
Solubility: LogS | -3.499 | nHRing | 1 |
Solubility: LogP | 3.3 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 34.3191 |
nHD | 1 | BPOL | 15.7809 |
QED | 0.663 |
Synth | 4.518 |
Natural Product Likeliness | 2.482 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.001 |
HIA | 0.211 |
CACO-2 | -4.259 |
MDCK | 0.0000271 |
BBB | 0.007 |
PPB | 1.01461 |
VDSS | 1.796 |
FU | 0.0331475 |
CYP1A2-inh | 0.821 |
CYP1A2-sub | 0.128 |
CYP2c19-inh | 0.831 |
CYP2c19-sub | 0.609 |
CYP2c9-inh | 0.817 |
CYP2c9-sub | 0.103 |
CYP2d6-inh | 0.14 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.839 |
CYP3a4-sub | 0.2 |
CL | 11.058 |
T12 | 0.198 |
hERG | 0.001 |
Ames | 0.63 |
ROA | 0.784 |
SkinSen | 0.95 |
Carcinogencity | 0.513 |
EI | 0.99 |
Respiratory | 0.824 |
NR-Aromatase | 0.914 |
Antiviral | Yes |
Prediction | 0.587475 |