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

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Chemoinformaics analysis of HONGGUANGGENIN


Physiochemical Properties
Molecular Weight 464.687 nRot 3
Heavy Atom Molecular Weight 416.303 nRig 26
Exact Molecular Weight 464.35 nRing 5
Solubility: LogS -4.821 nHRing 1
Solubility: LogP 3.947 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 5 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 28 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 82.7761
nHD 3 BPOL 51.6259
Medicinal Chemistry Properties
QED 0.572
Synth 5.298
Natural Product Likeliness 2.388
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.29
Pgp-sub 0.025
HIA 0.016
CACO-2 -4.801
Distribution
MDCK 0.0000853
BBB 0.428
PPB 0.940983
VDSS 1.329
Metabolism
FU 0.031222
CYP1A2-inh 0.008
CYP1A2-sub 0.492
CYP2c19-inh 0.013
CYP2c19-sub 0.901
CYP2c9-inh 0.101
CYP2c9-sub 0.09
CYP2d6-inh 0
CYP2d6-sub 0.594
CYP3a4-inh 0.056
CYP3a4-sub 0.405
Excretion
CL 21.304
T12 0.079
Toxicity
hERG 0.197
Ames 0.05
ROA 0.114
SkinSen 0.914
Carcinogencity 0.025
EI 0.009
Respiratory 0.798
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.645868
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A database of all the medicinal plants having PAN India presence.
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