Chemoinformaics analysis of meso-dihydroguaiaretic-acid


Molecular Weight 768.982 nRot 7
Heavy Atom Molecular Weight 700.438 nRig 25
Exact Molecular Weight 768.466 nRing 7
Solubility: LogS -6.146 nHRing 3
Solubility: LogP 7.153 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 122 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 3
No. of Carbon atom 41 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 124.238
nHD 8 BPOL 76.8981
QED 0.421
Synth 4.751
Natural Product Likeliness 3.307
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.377
Pgp-sub 0
HIA 0.009
CACO-2 -4.903
MDCK 0.00000751
BBB 0.664
PPB 0.99673
VDSS 1.773
FU 0.0159372
CYP1A2-inh 0.024
CYP1A2-sub 0.429
CYP2c19-inh 0.065
CYP2c19-sub 0.968
CYP2c9-inh 0.079
CYP2c9-sub 0.283
CYP2d6-inh 0.051
CYP2d6-sub 0.74
CYP3a4-inh 0.141
CYP3a4-sub 0.652
CL 18.462
T12 0.008
hERG 0.007
Ames 0.017
ROA 0.228
SkinSen 0.057
Carcinogencity 0.023
EI 0.097
Respiratory 0.957
NR-Aromatase 0.551
Antiviral Yes
Prediction 0.850488