Chemoinformaics analysis of Androencecalinol
Molecular Weight | 188.226 | nRot | 2 |
Heavy Atom Molecular Weight | 176.13 | nRig | 12 |
Exact Molecular Weight | 188.084 | nRing | 2 |
Solubility: LogS | -4.174 | nHRing | 1 |
Solubility: LogP | 3.341 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 29.6455 |
nHD | 0 | BPOL | 15.5105 |
QED | 0.71 |
Synth | 2.945 |
Natural Product Likeliness | 1.666 |
NR-PPAR-gamma | 0.111 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.969 |
Pgp-sub | 0.025 |
HIA | 0.004 |
CACO-2 | -4.752 |
MDCK | 0.0000204 |
BBB | 0.659 |
PPB | 0.94754 |
VDSS | 1.409 |
FU | 0.0531636 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.903 |
CYP2c19-inh | 0.244 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.107 |
CYP2c9-sub | 0.898 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.933 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.503 |
CL | 10.419 |
T12 | 0.45 |
hERG | 0.046 |
Ames | 0.797 |
ROA | 0.55 |
SkinSen | 0.931 |
Carcinogencity | 0.884 |
EI | 0.863 |
Respiratory | 0.934 |
NR-Aromatase | 0.718 |
Antiviral | No |
Prediction | 0.639734 |