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