Chemoinformaics analysis of ANHYDROGALACTURONIC-ACID


Molecular Weight 166.176 nRot 2
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 166.063 nRing 1
Solubility: LogS -2.806 nHRing 0
Solubility: LogP 2.333 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 3 APOL 24.1039
nHD 0 BPOL 14.3721
QED 0.624
Synth 1.201
Natural Product Likeliness -0.359
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0
HIA 0.004
CACO-2 -4.437
MDCK 0.0000321
BBB 0.783
PPB 0.834326
VDSS 0.796
FU 0.14247
CYP1A2-inh 0.977
CYP1A2-sub 0.953
CYP2c19-inh 0.917
CYP2c19-sub 0.647
CYP2c9-inh 0.286
CYP2c9-sub 0.874
CYP2d6-inh 0.211
CYP2d6-sub 0.874
CYP3a4-inh 0.192
CYP3a4-sub 0.281
CL 10.874
T12 0.845
hERG 0.137
Ames 0.013
ROA 0.024
SkinSen 0.574
Carcinogencity 0.227
EI 0.986
Respiratory 0.11
NR-Aromatase 0.009
Antiviral No
Prediction 0.878856