Chemoinformaics analysis of Cholecalciferol
Molecular Weight | 384.648 | nRot | 6 |
Heavy Atom Molecular Weight | 340.296 | nRig | 9 |
Exact Molecular Weight | 384.339 | nRing | 3 |
Solubility: LogS | -6.886 | nHRing | 0 |
Solubility: LogP | 16.341 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 72 | 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 | 44 | 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 | 75.2309 |
nHD | 1 | BPOL | 44.1411 |
QED | 0.1 |
Synth | 3.199 |
Natural Product Likeliness | 0.762 |
NR-PPAR-gamma | 0.013 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.851 |
Pgp-sub | 0.302 |
HIA | 0.022 |
CACO-2 | -4.849 |
MDCK | 0.00000686 |
BBB | 0.004 |
PPB | 0.892702 |
VDSS | 15.928 |
FU | 0.0320661 |
CYP1A2-inh | 0.1 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.09 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.301 |
CYP2c9-sub | 0.981 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.008 |
CYP3a4-inh | 0.495 |
CYP3a4-sub | 0.079 |
CL | 8.995 |
T12 | 0.001 |
hERG | 0.275 |
Ames | 0 |
ROA | 0.001 |
SkinSen | 0.993 |
Carcinogencity | 0.633 |
EI | 0.271 |
Respiratory | 0 |
NR-Aromatase | 0.27 |
Antiviral | No |
Prediction | 0.726143 |