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

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Chemoinformaics analysis of heliangin


Physiochemical Properties
Molecular Weight 362.422 nRot 2
Heavy Atom Molecular Weight 336.214 nRig 20
Exact Molecular Weight 362.173 nRing 3
Solubility: LogS -1.92 nHRing 2
Solubility: LogP 1.012 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 55.5486
nHD 1 BPOL 33.0274
Medicinal Chemistry Properties
QED 0.351
Synth 5.208
Natural Product Likeliness 3.719
NR-PPAR-gamma 0.95
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.217
Pgp-sub 0.002
HIA 0.805
CACO-2 -4.807
Distribution
MDCK 0.000013
BBB 0.269
PPB 0.546724
VDSS 2.014
Metabolism
FU 0.18034
CYP1A2-inh 0.042
CYP1A2-sub 0.327
CYP2c19-inh 0.252
CYP2c19-sub 0.739
CYP2c9-inh 0.451
CYP2c9-sub 0.078
CYP2d6-inh 0.016
CYP2d6-sub 0.199
CYP3a4-inh 0.632
CYP3a4-sub 0.373
Excretion
CL 11.803
T12 0.291
Toxicity
hERG 0.013
Ames 0.058
ROA 0.665
SkinSen 0.281
Carcinogencity 0.085
EI 0.056
Respiratory 0.884
NR-Aromatase 0.49
Antiviral Prediction
Antiviral Yes
Prediction 0.614651
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