Chemoinformaics analysis of 2ALPHA,3ALPHA-DIHYDROXYOLEAN-12-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 -3.766 nHRing 0
Solubility: LogP 5.667 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 4.785
Natural Product Likeliness 3.304
NR-PPAR-gamma 0.94
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.029
CACO-2 -5.331
MDCK 0.0000157
BBB 0.736
PPB 0.982182
VDSS 0.802
FU 0.0438914
CYP1A2-inh 0.003
CYP1A2-sub 0.357
CYP2c19-inh 0.012
CYP2c19-sub 0.919
CYP2c9-inh 0.104
CYP2c9-sub 0.859
CYP2d6-inh 0.007
CYP2d6-sub 0.328
CYP3a4-inh 0.101
CYP3a4-sub 0.193
CL 1.487
T12 0.023
hERG 0.001
Ames 0.033
ROA 0.111
SkinSen 0.009
Carcinogencity 0.037
EI 0.035
Respiratory 0.957
NR-Aromatase 0.803
Antiviral No
Prediction 0.659146