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

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Chemoinformaics analysis of Hederagenin


Physiochemical Properties
Molecular Weight 472.71 nRot 2
Heavy Atom Molecular Weight 424.326 nRig 27
Exact Molecular Weight 472.355 nRing 5
Solubility: LogS -4.067 nHRing 0
Solubility: LogP 5.114 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 85.3141
nHD 3 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.418
Synth 4.749
Natural Product Likeliness 3.217
NR-PPAR-gamma 0.953
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.019
CACO-2 -5.337
Distribution
MDCK 0.000014
BBB 0.683
PPB 0.979075
VDSS 0.821
Metabolism
FU 0.0358629
CYP1A2-inh 0.005
CYP1A2-sub 0.316
CYP2c19-inh 0.009
CYP2c19-sub 0.928
CYP2c9-inh 0.086
CYP2c9-sub 0.374
CYP2d6-inh 0.007
CYP2d6-sub 0.319
CYP3a4-inh 0.131
CYP3a4-sub 0.217
Excretion
CL 3.87
T12 0.041
Toxicity
hERG 0.002
Ames 0.027
ROA 0.09
SkinSen 0.011
Carcinogencity 0.085
EI 0.06
Respiratory 0.961
NR-Aromatase 0.783
Antiviral Prediction
Antiviral No
Prediction 0.580369
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