Chemoinformaics analysis of 2-hydroxyursolic acid


Molecular Weight 472.71 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 27
Exact Molecular Weight 472.355 nRing 5
Solubility: LogS -4.848 nHRing 0
Solubility: LogP 5.315 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 85.3141
nHD 3 BPOL 49.0219
QED 0.405
Synth 4.907
Natural Product Likeliness 3.264
NR-PPAR-gamma 0.654
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.007
CACO-2 -5.444
MDCK 0.0000126
BBB 0.218
PPB 0.980402
VDSS 0.665
FU 0.029159
CYP1A2-inh 0.014
CYP1A2-sub 0.398
CYP2c19-inh 0.01
CYP2c19-sub 0.882
CYP2c9-inh 0.138
CYP2c9-sub 0.593
CYP2d6-inh 0.002
CYP2d6-sub 0.104
CYP3a4-inh 0.275
CYP3a4-sub 0.276
CL 2.955
T12 0.048
hERG 0.009
Ames 0.006
ROA 0.51
SkinSen 0.074
Carcinogencity 0.038
EI 0.094
Respiratory 0.98
NR-Aromatase 0.771
Antiviral No
Prediction 0.647466