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

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Chemoinformaics analysis of 1-Desgalloyleugeniin


Physiochemical Properties
Molecular Weight 786.56 nRot 4
Heavy Atom Molecular Weight 760.352 nRig 42
Exact Molecular Weight 786.092 nRing 6
Solubility: LogS -2.817 nHRing 2
Solubility: LogP 1.52 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 4
nHetero 22 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 34 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 22 No. of Arom Bond 24
nHA 22 APOL 91.7606
nHD 13 BPOL 38.2354
Medicinal Chemistry Properties
QED 0.077
Synth 5.396
Natural Product Likeliness 1.21
NR-PPAR-gamma 0.449
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.372
Pgp-sub 0
HIA 0.999
CACO-2 -7.072
Distribution
MDCK 0.0000072
BBB 0.001
PPB 0.87938
VDSS 0.427
Metabolism
FU 0.300113
CYP1A2-inh 0.035
CYP1A2-sub 0.007
CYP2c19-inh 0.009
CYP2c19-sub 0.019
CYP2c9-inh 0.382
CYP2c9-sub 0.018
CYP2d6-inh 0.001
CYP2d6-sub 0.069
CYP3a4-inh 0.016
CYP3a4-sub 0.005
Excretion
CL 11.525
T12 0.976
Toxicity
hERG 0.042
Ames 0.076
ROA 0
SkinSen 0.956
Carcinogencity 0.007
EI 0.924
Respiratory 0.001
NR-Aromatase 0.413
Antiviral Prediction
Antiviral Yes
Prediction 0.758623
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