Chemoinformaics analysis of Hydroxyoleanolic-Lactone


Molecular Weight 456.711 nRot 0
Heavy Atom Molecular Weight 408.327 nRig 30
Exact Molecular Weight 456.36 nRing 6
Solubility: LogS -5.566 nHRing 1
Solubility: LogP 6.1 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 84.5121
nHD 1 BPOL 50.7579
QED 0.403
Synth 6.073
Natural Product Likeliness 3.086
NR-PPAR-gamma 0.744
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.29
Pgp-sub 0
HIA 0.047
CACO-2 -5.141
MDCK 0.0000138
BBB 0.325
PPB 0.98979
VDSS 1.288
FU 0.0318368
CYP1A2-inh 0.01
CYP1A2-sub 0.424
CYP2c19-inh 0.054
CYP2c19-sub 0.951
CYP2c9-inh 0.112
CYP2c9-sub 0.205
CYP2d6-inh 0.039
CYP2d6-sub 0.723
CYP3a4-inh 0.242
CYP3a4-sub 0.363
CL 17.339
T12 0.01
hERG 0.038
Ames 0.036
ROA 0.166
SkinSen 0.155
Carcinogencity 0.025
EI 0.381
Respiratory 0.959
NR-Aromatase 0.545
Antiviral No
Prediction 0.724212