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

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Chemoinformaics analysis of Hongheloside A


Physiochemical Properties
Molecular Weight 576.727 nRot 5
Heavy Atom Molecular Weight 528.343 nRig 32
Exact Molecular Weight 576.33 nRing 6
Solubility: LogS -4.581 nHRing 2
Solubility: LogP 4.236 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 89 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 92.6641
nHD 2 BPOL 58.5699
Medicinal Chemistry Properties
QED 0.339
Synth 5.373
Natural Product Likeliness 2.624
NR-PPAR-gamma 0.959
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.116
Pgp-sub 0.997
HIA 0.017
CACO-2 -5.238
Distribution
MDCK 0.0000661
BBB 0.084
PPB 0.923128
VDSS 1.08
Metabolism
FU 0.0670826
CYP1A2-inh 0.004
CYP1A2-sub 0.26
CYP2c19-inh 0.009
CYP2c19-sub 0.645
CYP2c9-inh 0.071
CYP2c9-sub 0.052
CYP2d6-inh 0.014
CYP2d6-sub 0.193
CYP3a4-inh 0.402
CYP3a4-sub 0.615
Excretion
CL 9.006
T12 0.122
Toxicity
hERG 0.791
Ames 0.121
ROA 0.948
SkinSen 0.805
Carcinogencity 0.379
EI 0.011
Respiratory 0.956
NR-Aromatase 0.841
Antiviral Prediction
Antiviral Yes
Prediction 0.713213
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