Chemoinformaics analysis of Retinol
Molecular Weight | 286.459 | nRot | 5 |
Heavy Atom Molecular Weight | 256.219 | nRig | 10 |
Exact Molecular Weight | 286.23 | nRing | 1 |
Solubility: LogS | -5.276 | nHRing | 0 |
Solubility: LogP | 5.785 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 54.2058 |
nHD | 1 | BPOL | 30.0962 |
QED | 0.661 |
Synth | 3.233 |
Natural Product Likeliness | 2.615 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.973 |
Pgp-sub | 0.05 |
HIA | 0.01 |
CACO-2 | -4.735 |
MDCK | 0.0000218 |
BBB | 0.141 |
PPB | 0.95706 |
VDSS | 3.816 |
FU | 0.0319072 |
CYP1A2-inh | 0.276 |
CYP1A2-sub | 0.845 |
CYP2c19-inh | 0.122 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.729 |
CYP2d6-inh | 0.918 |
CYP2d6-sub | 0.948 |
CYP3a4-inh | 0.084 |
CYP3a4-sub | 0.67 |
CL | 2.459 |
T12 | 0.751 |
hERG | 0.704 |
Ames | 0.491 |
ROA | 0.48 |
SkinSen | 0.969 |
Carcinogencity | 0.32 |
EI | 0.066 |
Respiratory | 0.942 |
NR-Aromatase | 0.866 |
Antiviral | Yes |
Prediction | 0.532162 |