Chemoinformaics analysis of olean-18-en-28-oic acid


Molecular Weight 498.748 nRot 2
Heavy Atom Molecular Weight 448.348 nRig 28
Exact Molecular Weight 498.371 nRing 5
Solubility: LogS -5.26 nHRing 0
Solubility: LogP 6.822 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 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 89.9876
nHD 1 BPOL 53.6324
QED 0.311
Synth 4.715
Natural Product Likeliness 2.724
NR-PPAR-gamma 0.974
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.028
CACO-2 -5.101
MDCK 0.0000136
BBB 0.521
PPB 0.995659
VDSS 0.716
FU 0.0260528
CYP1A2-inh 0.007
CYP1A2-sub 0.316
CYP2c19-inh 0.026
CYP2c19-sub 0.944
CYP2c9-inh 0.113
CYP2c9-sub 0.894
CYP2d6-inh 0.004
CYP2d6-sub 0.305
CYP3a4-inh 0.124
CYP3a4-sub 0.361
CL 1.329
T12 0.017
hERG 0
Ames 0.014
ROA 0.046
SkinSen 0.008
Carcinogencity 0.021
EI 0.262
Respiratory 0.964
NR-Aromatase 0.842
Antiviral Yes
Prediction 0.732159