Chemoinformaics analysis of 5-EPIDEOXYLOGANIC-ACID


Molecular Weight 168.148 nRot 2
Heavy Atom Molecular Weight 160.084 nRig 7
Exact Molecular Weight 168.042 nRing 1
Solubility: LogS -1.024 nHRing 0
Solubility: LogP 1.236 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 21.9023
nHD 2 BPOL 10.6297
QED 0.693
Synth 1.647
Natural Product Likeliness 0.381
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.016
HIA 0.01
CACO-2 -5.149
MDCK 0.0000081
BBB 0.284
PPB 0.491846
VDSS 0.366
FU 0.473807
CYP1A2-inh 0.041
CYP1A2-sub 0.552
CYP2c19-inh 0.034
CYP2c19-sub 0.056
CYP2c9-inh 0.064
CYP2c9-sub 0.335
CYP2d6-inh 0.015
CYP2d6-sub 0.16
CYP3a4-inh 0.026
CYP3a4-sub 0.088
CL 8.618
T12 0.924
hERG 0.049
Ames 0.007
ROA 0.329
SkinSen 0.152
Carcinogencity 0.043
EI 0.986
Respiratory 0.241
NR-Aromatase 0.004
Antiviral No
Prediction 0.848029