Chemoinformaics analysis of 3-oxo-olean-12-en-28-oic-acid


Molecular Weight 178.231 nRot 3
Heavy Atom Molecular Weight 164.119 nRig 17
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -4.019 nHRing 0
Solubility: LogP 3.734 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 29.3091
nHD 0 BPOL 17.5169
QED 0.85
Synth 3.837
Natural Product Likeliness 2.168
NR-PPAR-gamma 0.928
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.007
HIA 0.004
CACO-2 -4.796
MDCK 0.0000224
BBB 0.222
PPB 0.9443
VDSS 0.347
FU 0.0619721
CYP1A2-inh 0.036
CYP1A2-sub 0.87
CYP2c19-inh 0.024
CYP2c19-sub 0.926
CYP2c9-inh 0.112
CYP2c9-sub 0.609
CYP2d6-inh 0.008
CYP2d6-sub 0.216
CYP3a4-inh 0.053
CYP3a4-sub 0.464
CL 0.788
T12 0.131
hERG 0.009
Ames 0.018
ROA 0.289
SkinSen 0.626
Carcinogencity 0.055
EI 0.375
Respiratory 0.573
NR-Aromatase 0.211
Antiviral No
Prediction 0.698089