Chemoinformaics analysis of 24,25-dihydroxy-24-epivitamin D2/24,25-dihydroxy-24-epiergocalciferol
Molecular Weight | 428.657 | nRot | 5 |
Heavy Atom Molecular Weight | 384.305 | nRig | 20 |
Exact Molecular Weight | 428.329 | nRing | 3 |
Solubility: LogS | -4.399 | nHRing | 0 |
Solubility: LogP | 4.258 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 78.5049 |
nHD | 3 | BPOL | 44.1411 |
QED | 0.48 |
Synth | 4.905 |
Natural Product Likeliness | 2.379 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.865 |
Pgp-sub | 0.003 |
HIA | 0.009 |
CACO-2 | -4.719 |
MDCK | 0.00000657 |
BBB | 0.948 |
PPB | 0.96309 |
VDSS | 1.385 |
FU | 0.0310564 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.479 |
CYP2c19-inh | 0.159 |
CYP2c19-sub | 0.846 |
CYP2c9-inh | 0.495 |
CYP2c9-sub | 0.094 |
CYP2d6-inh | 0.056 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.621 |
CYP3a4-sub | 0.825 |
CL | 2.092 |
T12 | 0.12 |
hERG | 0.032 |
Ames | 0.024 |
ROA | 0.172 |
SkinSen | 0.286 |
Carcinogencity | 0.181 |
EI | 0.008 |
Respiratory | 0.609 |
NR-Aromatase | 0.021 |
Antiviral | No |
Prediction | 0.659739 |