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

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Chemoinformaics analysis of Guaiacin


Physiochemical Properties
Molecular Weight 328.408 nRot 3
Heavy Atom Molecular Weight 304.216 nRig 17
Exact Molecular Weight 328.167 nRing 3
Solubility: LogS -4.489 nHRing 0
Solubility: LogP 4.172 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 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 24 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 52.611
nHD 2 BPOL 27.549
Medicinal Chemistry Properties
QED 0.891
Synth 3.372
Natural Product Likeliness 1.597
NR-PPAR-gamma 0.302
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.021
Pgp-sub 0.941
HIA 0.005
CACO-2 -4.837
Distribution
MDCK 0.0000175
BBB 0.023
PPB 0.980302
VDSS 2.252
Metabolism
FU 0.0169846
CYP1A2-inh 0.436
CYP1A2-sub 0.963
CYP2c19-inh 0.731
CYP2c19-sub 0.872
CYP2c9-inh 0.829
CYP2c9-sub 0.93
CYP2d6-inh 0.481
CYP2d6-sub 0.918
CYP3a4-inh 0.671
CYP3a4-sub 0.864
Excretion
CL 14.843
T12 0.498
Toxicity
hERG 0.042
Ames 0.073
ROA 0.358
SkinSen 0.595
Carcinogencity 0.102
EI 0.895
Respiratory 0.855
NR-Aromatase 0.614
Antiviral Prediction
Antiviral No
Prediction 0.573751
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