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

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Chemoinformaics analysis of Hydroxymatairesinol


Physiochemical Properties
Molecular Weight 374.389 nRot 6
Heavy Atom Molecular Weight 352.213 nRig 18
Exact Molecular Weight 374.137 nRing 3
Solubility: LogS -3.264 nHRing 1
Solubility: LogP 1.839 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 53.6834
nHD 3 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.666
Synth 3.474
Natural Product Likeliness 1.35
NR-PPAR-gamma 0.623
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.045
HIA 0.007
CACO-2 -4.782
Distribution
MDCK 0.0000108
BBB 0.185
PPB 0.922577
VDSS 0.948
Metabolism
FU 0.13222
CYP1A2-inh 0.358
CYP1A2-sub 0.812
CYP2c19-inh 0.447
CYP2c19-sub 0.648
CYP2c9-inh 0.659
CYP2c9-sub 0.868
CYP2d6-inh 0.361
CYP2d6-sub 0.837
CYP3a4-inh 0.782
CYP3a4-sub 0.713
Excretion
CL 14.92
T12 0.868
Toxicity
hERG 0.141
Ames 0.07
ROA 0.067
SkinSen 0.736
Carcinogencity 0.206
EI 0.391
Respiratory 0.122
NR-Aromatase 0.608
Antiviral Prediction
Antiviral No
Prediction 0.527857
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