Chemoinformaics analysis of 7-O-ACETYL-8-EPI-LOGANIC-ACID


Molecular Weight 142.198 nRot 6
Heavy Atom Molecular Weight 128.086 nRig 2
Exact Molecular Weight 142.099 nRing 0
Solubility: LogS -2.044 nHRing 0
Solubility: LogP 2.331 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 24.2991
nHD 1 BPOL 14.9129
QED 0.456
Synth 1.948
Natural Product Likeliness 1.335
NR-PPAR-gamma 0.85
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.007
CACO-2 -5.028
MDCK 0.000022
BBB 0.526
PPB 0.845833
VDSS 0.234
FU 0.094765
CYP1A2-inh 0.035
CYP1A2-sub 0.277
CYP2c19-inh 0.021
CYP2c19-sub 0.179
CYP2c9-inh 0.016
CYP2c9-sub 0.958
CYP2d6-inh 0.006
CYP2d6-sub 0.369
CYP3a4-inh 0.014
CYP3a4-sub 0.05
CL 4.255
T12 0.822
hERG 0.009
Ames 0.01
ROA 0.52
SkinSen 0.595
Carcinogencity 0.141
EI 0.991
Respiratory 0.508
NR-Aromatase 0.008
Antiviral No
Prediction 0.954314