Chemoinformaics analysis of Pterosterone
Molecular Weight | 480.642 | nRot | 5 |
Heavy Atom Molecular Weight | 436.29 | nRig | 22 |
Exact Molecular Weight | 480.309 | nRing | 4 |
Solubility: LogS | -6.295 | nHRing | 0 |
Solubility: LogP | 6.019 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 80.0429 |
nHD | 6 | BPOL | 45.0091 |
QED | 0.481 |
Synth | 4.714 |
Natural Product Likeliness | 2.881 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.973 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.79 |
MDCK | 0.000012 |
BBB | 0.354 |
PPB | 1.00235 |
VDSS | 1.086 |
FU | 0.0160689 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.717 |
CYP2c19-inh | 0.137 |
CYP2c19-sub | 0.969 |
CYP2c9-inh | 0.182 |
CYP2c9-sub | 0.109 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.431 |
CYP3a4-inh | 0.696 |
CYP3a4-sub | 0.911 |
CL | 16.397 |
T12 | 0.034 |
hERG | 0.027 |
Ames | 0.029 |
ROA | 0.12 |
SkinSen | 0.06 |
Carcinogencity | 0.043 |
EI | 0.009 |
Respiratory | 0.822 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.692964 |