Chemoinformaics analysis of 1,25-dihydroxycholecalciferol


Molecular Weight 416.646 nRot 6
Heavy Atom Molecular Weight 372.294 nRig 19
Exact Molecular Weight 416.329 nRing 3
Solubility: LogS -4.455 nHRing 0
Solubility: LogP 3.878 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 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 27 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 76.8349
nHD 3 BPOL 44.1411
QED 0.52
Synth 4.516
Natural Product Likeliness 2.652
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.865
Pgp-sub 0.001
HIA 0.023
CACO-2 -4.749
MDCK 0.0000129
BBB 0.508
PPB 0.944972
VDSS 1.721
FU 0.0312738
CYP1A2-inh 0.053
CYP1A2-sub 0.477
CYP2c19-inh 0.134
CYP2c19-sub 0.717
CYP2c9-inh 0.291
CYP2c9-sub 0.399
CYP2d6-inh 0.012
CYP2d6-sub 0.228
CYP3a4-inh 0.084
CYP3a4-sub 0.574
CL 4.896
T12 0.108
hERG 0.083
Ames 0.039
ROA 0.427
SkinSen 0.83
Carcinogencity 0.121
EI 0.011
Respiratory 0.939
NR-Aromatase 0.014
Antiviral No
Prediction 0.634693