Chemoinformaics analysis of 3beta,16alpha-dihydroxy-olean-13(18)-en-28-oic acid


Molecular Weight 472.71 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 27
Exact Molecular Weight 472.355 nRing 5
Solubility: LogS -3.801 nHRing 0
Solubility: LogP 5.26 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 0.397
Synth 4.795
Natural Product Likeliness 3.31
NR-PPAR-gamma 0.966
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.026
CACO-2 -5.292
MDCK 0.0000167
BBB 0.985
PPB 0.938714
VDSS 0.843
FU 0.0492095
CYP1A2-inh 0.003
CYP1A2-sub 0.297
CYP2c19-inh 0.011
CYP2c19-sub 0.931
CYP2c9-inh 0.112
CYP2c9-sub 0.911
CYP2d6-inh 0.005
CYP2d6-sub 0.394
CYP3a4-inh 0.124
CYP3a4-sub 0.203
CL 6.23
T12 0.022
hERG 0.002
Ames 0.022
ROA 0.119
SkinSen 0.015
Carcinogencity 0.052
EI 0.118
Respiratory 0.974
NR-Aromatase 0.821
Antiviral No
Prediction 0.690757