Chemoinformaics analysis of HYDROGINKGOLIC ACID


Molecular Weight 348.527 nRot 15
Heavy Atom Molecular Weight 312.239 nRig 7
Exact Molecular Weight 348.266 nRing 1
Solubility: LogS -3.179 nHRing 0
Solubility: LogP 8.257 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 63.1505
nHD 2 BPOL 36.9835
QED 0.346
Synth 2.069
Natural Product Likeliness 0.51
NR-PPAR-gamma 0.98
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.005
CACO-2 -5.102
MDCK 0.000017
BBB 0.025
PPB 0.998247
VDSS 0.655
FU 0.00598939
CYP1A2-inh 0.341
CYP1A2-sub 0.179
CYP2c19-inh 0.532
CYP2c19-sub 0.06
CYP2c9-inh 0.149
CYP2c9-sub 0.846
CYP2d6-inh 0.694
CYP2d6-sub 0.067
CYP3a4-inh 0.112
CYP3a4-sub 0.016
CL 1.835
T12 0.284
hERG 0.373
Ames 0.01
ROA 0.027
SkinSen 0.754
Carcinogencity 0.041
EI 0.981
Respiratory 0.896
NR-Aromatase 0.119
Antiviral Yes
Prediction 0.626958