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

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Chemoinformaics analysis of Juglone


Physiochemical Properties
Molecular Weight 174.155 nRot 0
Heavy Atom Molecular Weight 168.107 nRig 13
Exact Molecular Weight 174.032 nRing 2
Solubility: LogS -2.823 nHRing 0
Solubility: LogP 1.839 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 23.1068
nHD 1 BPOL 7.75524
Medicinal Chemistry Properties
QED 0.645
Synth 2.275
Natural Product Likeliness 1.494
NR-PPAR-gamma 0.936
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.637
Distribution
MDCK 0.0000173
BBB 0.365
PPB 0.943294
VDSS 0.484
Metabolism
FU 0.0198029
CYP1A2-inh 0.973
CYP1A2-sub 0.146
CYP2c19-inh 0.264
CYP2c19-sub 0.066
CYP2c9-inh 0.341
CYP2c9-sub 0.773
CYP2d6-inh 0.594
CYP2d6-sub 0.348
CYP3a4-inh 0.652
CYP3a4-sub 0.15
Excretion
CL 6.497
T12 0.694
Toxicity
hERG 0.013
Ames 0.854
ROA 0.887
SkinSen 0.906
Carcinogencity 0.787
EI 0.993
Respiratory 0.452
NR-Aromatase 0.711
Antiviral Prediction
Antiviral No
Prediction 0.759932
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