Chemoinformaics analysis of 19-DEHYDROURSOLIC-ACID


Molecular Weight 454.695 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 27
Exact Molecular Weight 454.345 nRing 5
Solubility: LogS -4.096 nHRing 0
Solubility: LogP 6.129 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 83.1785
nHD 2 BPOL 47.0155
QED 0.413
Synth 4.845
Natural Product Likeliness 3.173
NR-PPAR-gamma 0.976
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.015
CACO-2 -5.361
MDCK 0.0000143
BBB 0.734
PPB 0.985693
VDSS 0.771
FU 0.02287
CYP1A2-inh 0.007
CYP1A2-sub 0.36
CYP2c19-inh 0.023
CYP2c19-sub 0.94
CYP2c9-inh 0.144
CYP2c9-sub 0.807
CYP2d6-inh 0.007
CYP2d6-sub 0.31
CYP3a4-inh 0.14
CYP3a4-sub 0.292
CL 4.007
T12 0.012
hERG 0.001
Ames 0.023
ROA 0.151
SkinSen 0.019
Carcinogencity 0.025
EI 0.253
Respiratory 0.976
NR-Aromatase 0.895
Antiviral No
Prediction 0.598221