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

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Chemoinformaics analysis of Justiciresinol


Physiochemical Properties
Molecular Weight 390.432 nRot 7
Heavy Atom Molecular Weight 364.224 nRig 17
Exact Molecular Weight 390.168 nRing 3
Solubility: LogS -4.015 nHRing 1
Solubility: LogP 2.054 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 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 58.0206
nHD 3 BPOL 33.0274
Medicinal Chemistry Properties
QED 0.669
Synth 3.514
Natural Product Likeliness 1.655
NR-PPAR-gamma 0.861
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.038
Pgp-sub 0.65
HIA 0.01
CACO-2 -4.854
Distribution
MDCK 0.00000708
BBB 0.091
PPB 0.908685
VDSS 0.418
Metabolism
FU 0.111226
CYP1A2-inh 0.075
CYP1A2-sub 0.785
CYP2c19-inh 0.045
CYP2c19-sub 0.811
CYP2c9-inh 0.238
CYP2c9-sub 0.579
CYP2d6-inh 0.183
CYP2d6-sub 0.891
CYP3a4-inh 0.385
CYP3a4-sub 0.794
Excretion
CL 12.496
T12 0.88
Toxicity
hERG 0.251
Ames 0.025
ROA 0.05
SkinSen 0.944
Carcinogencity 0.072
EI 0.376
Respiratory 0.548
NR-Aromatase 0.751
Antiviral Prediction
Antiviral No
Prediction 0.626952
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