Chemoinformaics analysis of Dehydrodigallic acid


Molecular Weight 338.224 nRot 4
Heavy Atom Molecular Weight 328.144 nRig 16
Exact Molecular Weight 338.027 nRing 2
Solubility: LogS -3.907 nHRing 0
Solubility: LogP 7.784 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 10 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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 8 APOL 38.0679
nHD 7 BPOL 13.5041
QED 0.085
Synth 4.719
Natural Product Likeliness 1.532
NR-PPAR-gamma 0.503
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.018
Pgp-sub 0.009
HIA 0.082
CACO-2 -5.126
MDCK 0.00000514
BBB 0.012
PPB 0.967429
VDSS 1.21
FU 0.0195919
CYP1A2-inh 0.008
CYP1A2-sub 0.349
CYP2c19-inh 0.053
CYP2c19-sub 0.063
CYP2c9-inh 0.052
CYP2c9-sub 0.938
CYP2d6-inh 0.004
CYP2d6-sub 0.103
CYP3a4-inh 0.159
CYP3a4-sub 0.039
CL 6.32
T12 0.025
hERG 0.239
Ames 0.121
ROA 0.409
SkinSen 0.954
Carcinogencity 0.028
EI 0.01
Respiratory 0.839
NR-Aromatase 0.562
Antiviral Yes
Prediction 0.619446