Chemoinformaics analysis of 3-beta-Hydroxy-olean-12-en-28-oic acid propionate


Molecular Weight 512.775 nRot 3
Heavy Atom Molecular Weight 460.359 nRig 28
Exact Molecular Weight 512.387 nRing 5
Solubility: LogS -5.647 nHRing 0
Solubility: LogP 7.133 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 89 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 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 92.9912
nHD 1 BPOL 55.6388
QED 0.306
Synth 4.674
Natural Product Likeliness 3.051
NR-PPAR-gamma 0.982
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.028
CACO-2 -5.089
MDCK 0.0000144
BBB 0.138
PPB 0.995047
VDSS 0.749
FU 0.0281731
CYP1A2-inh 0.006
CYP1A2-sub 0.266
CYP2c19-inh 0.033
CYP2c19-sub 0.942
CYP2c9-inh 0.139
CYP2c9-sub 0.862
CYP2d6-inh 0.008
CYP2d6-sub 0.437
CYP3a4-inh 0.18
CYP3a4-sub 0.356
CL 2.313
T12 0.016
hERG 0.001
Ames 0.016
ROA 0.061
SkinSen 0.014
Carcinogencity 0.038
EI 0.101
Respiratory 0.95
NR-Aromatase 0.65
Antiviral Yes
Prediction 0.688546