Chemoinformaics analysis of 1-Alpha-18O-1,25-dihydroxycholecalciferol
Molecular Weight | 474.682 | nRot | 8 |
Heavy Atom Molecular Weight | 428.314 | nRig | 20 |
Exact Molecular Weight | 474.335 | nRing | 3 |
Solubility: LogS | -4.375 | nHRing | 0 |
Solubility: LogP | 3.276 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | 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 | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 83.1125 |
nHD | 3 | BPOL | 48.7515 |
QED | 0.418 |
Synth | 4.81 |
Natural Product Likeliness | 2.439 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.951 |
Pgp-sub | 0.004 |
HIA | 0.068 |
CACO-2 | -4.75 |
MDCK | 0.0000218 |
BBB | 0.479 |
PPB | 0.888261 |
VDSS | 1.367 |
FU | 0.0719163 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.105 |
CYP2c19-inh | 0.114 |
CYP2c19-sub | 0.572 |
CYP2c9-inh | 0.436 |
CYP2c9-sub | 0.21 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.423 |
CYP3a4-sub | 0.565 |
CL | 2.046 |
T12 | 0.134 |
hERG | 0.043 |
Ames | 0.039 |
ROA | 0.39 |
SkinSen | 0.447 |
Carcinogencity | 0.285 |
EI | 0.012 |
Respiratory | 0.872 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.802106 |