Chemoinformaics analysis of Junipediol A
Molecular Weight | 266.293 | nRot | 1 |
Heavy Atom Molecular Weight | 248.149 | nRig | 18 |
Exact Molecular Weight | 266.115 | nRing | 4 |
Solubility: LogS | -1.453 | nHRing | 2 |
Solubility: LogP | 0.696 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 14 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 39.3923 |
nHD | 2 | BPOL | 22.3977 |
QED | 0.524 |
Synth | 5.922 |
Natural Product Likeliness | 3.168 |
NR-PPAR-gamma | 0.051 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.045 |
CACO-2 | -4.961 |
MDCK | 0.0000153 |
BBB | 0.993 |
PPB | 0.240838 |
VDSS | 0.8 |
FU | 0.706187 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.813 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.758 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.075 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.278 |
CYP3a4-inh | 0.103 |
CYP3a4-sub | 0.395 |
CL | 7.739 |
T12 | 0.06 |
hERG | 0.015 |
Ames | 0.037 |
ROA | 0.954 |
SkinSen | 0.117 |
Carcinogencity | 0.244 |
EI | 0.015 |
Respiratory | 0.146 |
NR-Aromatase | 0.738 |
Antiviral | Yes |
Prediction | 0.746806 |