Chemoinformaics analysis of PROVITAMIN-D
Molecular Weight | 386.664 | nRot | 5 |
Heavy Atom Molecular Weight | 340.296 | nRig | 20 |
Exact Molecular Weight | 386.355 | nRing | 4 |
Solubility: LogS | -6.984 | nHRing | 0 |
Solubility: LogP | 7.396 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | 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 | 76.5645 |
nHD | 1 | BPOL | 46.1475 |
QED | 0.488 |
Synth | 4.163 |
Natural Product Likeliness | 2.526 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.201 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.728 |
MDCK | 0.0000114 |
BBB | 0.833 |
PPB | 0.984033 |
VDSS | 1.856 |
FU | 0.0173846 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.348 |
CYP2c19-inh | 0.085 |
CYP2c19-sub | 0.932 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.631 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.262 |
CYP3a4-inh | 0.196 |
CYP3a4-sub | 0.347 |
CL | 15.752 |
T12 | 0.018 |
hERG | 0.038 |
Ames | 0.029 |
ROA | 0.02 |
SkinSen | 0.305 |
Carcinogencity | 0.069 |
EI | 0.011 |
Respiratory | 0.717 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.714122 |