Chemoinformaics analysis of 25-diol
Molecular Weight | 384.689 | nRot | 24 |
Heavy Atom Molecular Weight | 332.273 | nRig | 0 |
Exact Molecular Weight | 384.397 | nRing | 0 |
Solubility: LogS | -6.667 | nHRing | 0 |
Solubility: LogP | 9.148 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 78.0272 |
nHD | 2 | BPOL | 52.1668 |
QED | 0.166 |
Synth | 1.218 |
Natural Product Likeliness | 0.23 |
NR-PPAR-gamma | 0.598 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.008 |
CACO-2 | -5.21 |
MDCK | 0.00000578 |
BBB | 0.003 |
PPB | 0.967416 |
VDSS | 3.093 |
FU | 0.0124656 |
CYP1A2-inh | 0.087 |
CYP1A2-sub | 0.143 |
CYP2c19-inh | 0.127 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.013 |
CYP3a4-inh | 0.137 |
CYP3a4-sub | 0.015 |
CL | 5.487 |
T12 | 0.062 |
hERG | 0.413 |
Ames | 0.005 |
ROA | 0.007 |
SkinSen | 0.975 |
Carcinogencity | 0.026 |
EI | 0.907 |
Respiratory | 0.438 |
NR-Aromatase | 0.225 |
Antiviral | No |
Prediction | 0.576791 |