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

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Chemoinformaics analysis of Hyperxanthone


Physiochemical Properties
Molecular Weight 310.305 nRot 0
Heavy Atom Molecular Weight 296.193 nRig 22
Exact Molecular Weight 310.084 nRing 4
Solubility: LogS -3.938 nHRing 2
Solubility: LogP 4.101 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 43.4051
nHD 2 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.621
Synth 2.941
Natural Product Likeliness 2.334
NR-PPAR-gamma 0.972
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.019
Pgp-sub 0.005
HIA 0.019
CACO-2 -4.78
Distribution
MDCK 0.0000169
BBB 0.012
PPB 0.97606
VDSS 0.514
Metabolism
FU 0.0519132
CYP1A2-inh 0.967
CYP1A2-sub 0.529
CYP2c19-inh 0.621
CYP2c19-sub 0.07
CYP2c9-inh 0.806
CYP2c9-sub 0.94
CYP2d6-inh 0.88
CYP2d6-sub 0.533
CYP3a4-inh 0.613
CYP3a4-sub 0.133
Excretion
CL 2.62
T12 0.527
Toxicity
hERG 0.031
Ames 0.623
ROA 0.472
SkinSen 0.794
Carcinogencity 0.755
EI 0.871
Respiratory 0.501
NR-Aromatase 0.84
Antiviral Prediction
Antiviral Yes
Prediction 0.688733
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