Chemoinformaics analysis of INDOSTEROL
Molecular Weight | 412.702 | nRot | 5 |
Heavy Atom Molecular Weight | 364.318 | nRig | 21 |
Exact Molecular Weight | 412.371 | nRing | 4 |
Solubility: LogS | -7.019 | nHRing | 0 |
Solubility: LogP | 7.325 | 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 | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 81.2381 |
nHD | 1 | BPOL | 48.1539 |
QED | 0.457 |
Synth | 4.799 |
Natural Product Likeliness | 3.121 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.058 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.677 |
MDCK | 0.00000754 |
BBB | 0.685 |
PPB | 0.989256 |
VDSS | 2.426 |
FU | 0.0144215 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.654 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.959 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.179 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.777 |
CYP3a4-inh | 0.444 |
CYP3a4-sub | 0.885 |
CL | 16.373 |
T12 | 0.011 |
hERG | 0.011 |
Ames | 0.027 |
ROA | 0.138 |
SkinSen | 0.023 |
Carcinogencity | 0.052 |
EI | 0.012 |
Respiratory | 0.239 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.70888 |