OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of guaiaretic-acid


Physiochemical Properties
Molecular Weight 208.305 nRot 1
Heavy Atom Molecular Weight 188.145 nRig 23
Exact Molecular Weight 208.158 nRing 2
Solubility: LogS -4.332 nHRing 2
Solubility: LogP 2.763 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 36.3779
nHD 1 BPOL 23.2121
Medicinal Chemistry Properties
QED 0.611
Synth 3.596
Natural Product Likeliness 1.535
NR-PPAR-gamma 0.975
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.118
Pgp-sub 0
HIA 0.064
CACO-2 -4.913
Distribution
MDCK 0.0000238
BBB 0.014
PPB 0.792419
VDSS 0.974
Metabolism
FU 0.140587
CYP1A2-inh 0.895
CYP1A2-sub 0.666
CYP2c19-inh 0.073
CYP2c19-sub 0.144
CYP2c9-inh 0.446
CYP2c9-sub 0.645
CYP2d6-inh 0.321
CYP2d6-sub 0.174
CYP3a4-inh 0.158
CYP3a4-sub 0.086
Excretion
CL 2.128
T12 0.515
Toxicity
hERG 0.002
Ames 0.446
ROA 0.199
SkinSen 0.797
Carcinogencity 0.901
EI 0.036
Respiratory 0.348
NR-Aromatase 0.943
Antiviral Prediction
Antiviral Yes
Prediction 0.665773
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