Chemoinformaics analysis of meso-Dihydroguaiaretic acid


Molecular Weight 330.424 nRot 7
Heavy Atom Molecular Weight 304.216 nRig 12
Exact Molecular Weight 330.183 nRing 2
Solubility: LogS -4.676 nHRing 0
Solubility: LogP 3.998 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 53.9446
nHD 2 BPOL 29.5554
QED 0.8
Synth 2.864
Natural Product Likeliness 0.573
NR-PPAR-gamma 0.063
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.414
Pgp-sub 0.238
HIA 0.004
CACO-2 -4.713
MDCK 0.0000164
BBB 0.062
PPB 0.98814
VDSS 1.108
FU 0.0079932
CYP1A2-inh 0.753
CYP1A2-sub 0.963
CYP2c19-inh 0.924
CYP2c19-sub 0.801
CYP2c9-inh 0.886
CYP2c9-sub 0.934
CYP2d6-inh 0.875
CYP2d6-sub 0.934
CYP3a4-inh 0.721
CYP3a4-sub 0.827
CL 15.138
T12 0.82
hERG 0.074
Ames 0.072
ROA 0.055
SkinSen 0.92
Carcinogencity 0.14
EI 0.871
Respiratory 0.478
NR-Aromatase 0.626
Antiviral No
Prediction 0.75894