Chemoinformaics analysis of Olean-12-en-28-oic acid


Molecular Weight 440.712 nRot 1
Heavy Atom Molecular Weight 392.328 nRig 27
Exact Molecular Weight 440.365 nRing 5
Solubility: LogS -6.13 nHRing 0
Solubility: LogP 8.051 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 1 APOL 83.7101
nHD 1 BPOL 49.0219
QED 0.417
Synth 4.495
Natural Product Likeliness 3.193
NR-PPAR-gamma 0.822
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0
HIA 0.133
CACO-2 -5.299
MDCK 0.0000101
BBB 0.122
PPB 0.953228
VDSS 0.896
FU 0.0324635
CYP1A2-inh 0.019
CYP1A2-sub 0.358
CYP2c19-inh 0.047
CYP2c19-sub 0.913
CYP2c9-inh 0.167
CYP2c9-sub 0.656
CYP2d6-inh 0.036
CYP2d6-sub 0.243
CYP3a4-inh 0.357
CYP3a4-sub 0.264
CL 3.284
T12 0.02
hERG 0.016
Ames 0.005
ROA 0.187
SkinSen 0.11
Carcinogencity 0.448
EI 0.391
Respiratory 0.968
NR-Aromatase 0.556
Antiviral No
Prediction 0.813349