Chemoinformaics analysis of (3R*,4S*)-3-(2-Nitro-4- methoxyphenyl)-4-(4- hydroxyphenyl)hexane
Molecular Weight | 343.379 | nRot | 7 |
Heavy Atom Molecular Weight | 322.211 | nRig | 14 |
Exact Molecular Weight | 343.142 | nRing | 2 |
Solubility: LogS | -4.149 | nHRing | 0 |
Solubility: LogP | 3.543 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 50.8427 |
nHD | 1 | BPOL | 24.8373 |
QED | 0.602 |
Synth | 3.161 |
Natural Product Likeliness | -0.234 |
NR-PPAR-gamma | 0.073 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.043 |
HIA | 0.006 |
CACO-2 | -4.61 |
MDCK | 0.0000763 |
BBB | 0.276 |
PPB | 0.98296 |
VDSS | 0.778 |
FU | 0.0131655 |
CYP1A2-inh | 0.619 |
CYP1A2-sub | 0.964 |
CYP2c19-inh | 0.966 |
CYP2c19-sub | 0.804 |
CYP2c9-inh | 0.935 |
CYP2c9-sub | 0.964 |
CYP2d6-inh | 0.706 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.884 |
CYP3a4-sub | 0.791 |
CL | 12.246 |
T12 | 0.237 |
hERG | 0.126 |
Ames | 0.24 |
ROA | 0.171 |
SkinSen | 0.882 |
Carcinogencity | 0.504 |
EI | 0.566 |
Respiratory | 0.568 |
NR-Aromatase | 0.202 |
Antiviral | Yes |
Prediction | 0.596923 |