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