Chemoinformaics analysis of ursodeoxycholic acid


Molecular Weight 392.58 nRot 4
Heavy Atom Molecular Weight 352.26 nRig 21
Exact Molecular Weight 392.293 nRing 4
Solubility: LogS -4.02 nHRing 0
Solubility: LogP 4.26 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 69.9597
nHD 3 BPOL 40.9963
QED 0.659
Synth 4.342
Natural Product Likeliness 2.429
NR-PPAR-gamma 0.2
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.99
Pgp-sub 0.979
HIA 0.045
CACO-2 -5.101
MDCK 0.0000259
BBB 0.355
PPB 0.943947
VDSS 0.495
FU 0.038595
CYP1A2-inh 0.035
CYP1A2-sub 0.272
CYP2c19-inh 0.01
CYP2c19-sub 0.781
CYP2c9-inh 0.033
CYP2c9-sub 0.833
CYP2d6-inh 0.002
CYP2d6-sub 0.193
CYP3a4-inh 0.035
CYP3a4-sub 0.076
CL 9.716
T12 0.907
hERG 0.236
Ames 0.005
ROA 0.023
SkinSen 0.956
Carcinogencity 0.227
EI 0.494
Respiratory 0.924
NR-Aromatase 0.053
Antiviral No
Prediction 0.744586