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

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Chemoinformaics analysis of Glucohesperalin


Physiochemical Properties
Molecular Weight 465.568 nRot 11
Heavy Atom Molecular Weight 438.352 nRig 9
Exact Molecular Weight 465.08 nRing 1
Solubility: LogS -0.424 nHRing 1
Solubility: LogP -1.315 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 11 APOL 59.2034
nHD 5 BPOL 44.2326
Medicinal Chemistry Properties
QED 0.063
Synth 4.97
Natural Product Likeliness 1.159
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.979
HIA 0.964
CACO-2 -5.667
Distribution
MDCK 0.0000313
BBB 0.113
PPB 0.763296
VDSS 1.132
Metabolism
FU 0.241577
CYP1A2-inh 0.003
CYP1A2-sub 0.05
CYP2c19-inh 0.009
CYP2c19-sub 0.068
CYP2c9-inh 0.001
CYP2c9-sub 0.903
CYP2d6-inh 0.002
CYP2d6-sub 0.105
CYP3a4-inh 0.007
CYP3a4-sub 0.002
Excretion
CL 1.19
T12 0.545
Toxicity
hERG 0.005
Ames 0.022
ROA 0.113
SkinSen 0.042
Carcinogencity 0.886
EI 0.008
Respiratory 0.3
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.830794
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