Chemoinformaics analysis of Retinal
Molecular Weight | 284.443 | nRot | 5 |
Heavy Atom Molecular Weight | 256.219 | nRig | 11 |
Exact Molecular Weight | 284.214 | nRing | 1 |
Solubility: LogS | -4.987 | nHRing | 0 |
Solubility: LogP | 4.101 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | 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 | 28 | 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 | 52.8722 |
nHD | 0 | BPOL | 28.9578 |
QED | 0.358 |
Synth | 3.258 |
Natural Product Likeliness | 2.305 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.827 |
MDCK | 0.0000212 |
BBB | 0.043 |
PPB | 0.983511 |
VDSS | 1.54 |
FU | 0.0406955 |
CYP1A2-inh | 0.821 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.857 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.629 |
CYP2c9-sub | 0.995 |
CYP2d6-inh | 0.959 |
CYP2d6-sub | 0.95 |
CYP3a4-inh | 0.742 |
CYP3a4-sub | 0.241 |
CL | 1.25 |
T12 | 0.187 |
hERG | 0.004 |
Ames | 0.121 |
ROA | 0.048 |
SkinSen | 0.658 |
Carcinogencity | 0.767 |
EI | 0.928 |
Respiratory | 0.945 |
NR-Aromatase | 0.508 |
Antiviral | Yes |
Prediction | 0.534534 |