Chemoinformaics analysis of HEXAHYDROXYDIPHENIC-ACID


Molecular Weight 292.284 nRot 10
Heavy Atom Molecular Weight 272.124 nRig 2
Exact Molecular Weight 292.116 nRing 0
Solubility: LogS -0.051 nHRing 0
Solubility: LogP 0.22 No. of Aliphatic Rings 0
Acid Count 4 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 4 APOL 39.7919
nHD 4 BPOL 23.5361
QED 0.56
Synth 1.594
Natural Product Likeliness 0.456
NR-PPAR-gamma 0.793
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.166
CACO-2 -5.866
MDCK 0.000738284
BBB 0.125
PPB 0.561349
VDSS 0.254
FU 0.484631
CYP1A2-inh 0.008
CYP1A2-sub 0.05
CYP2c19-inh 0.025
CYP2c19-sub 0.045
CYP2c9-inh 0.006
CYP2c9-sub 0.945
CYP2d6-inh 0.014
CYP2d6-sub 0.113
CYP3a4-inh 0.008
CYP3a4-sub 0.006
CL 3.928
T12 0.87
hERG 0.004
Ames 0.014
ROA 0.006
SkinSen 0.122
Carcinogencity 0.071
EI 0.982
Respiratory 0.03
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.545592