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

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Chemoinformaics analysis of 6BETA-HYDROXYLOGANIN


Physiochemical Properties
Molecular Weight 406.384 nRot 4
Heavy Atom Molecular Weight 380.176 nRig 17
Exact Molecular Weight 406.148 nRing 3
Solubility: LogS -0.22 nHRing 2
Solubility: LogP -1.77 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 54.5486
nHD 6 BPOL 33.8954
Medicinal Chemistry Properties
QED 0.26
Synth 4.818
Natural Product Likeliness 2.346
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.709
HIA 0.968
CACO-2 -5.906
Distribution
MDCK 0.000259645
BBB 0.587
PPB 0.218134
VDSS 0.298
Metabolism
FU 0.5291
CYP1A2-inh 0.003
CYP1A2-sub 0.072
CYP2c19-inh 0.008
CYP2c19-sub 0.467
CYP2c9-inh 0
CYP2c9-sub 0.098
CYP2d6-inh 0.001
CYP2d6-sub 0.106
CYP3a4-inh 0.005
CYP3a4-sub 0.044
Excretion
CL 1.519
T12 0.552
Toxicity
hERG 0.019
Ames 0.17
ROA 0.284
SkinSen 0.014
Carcinogencity 0.886
EI 0.006
Respiratory 0.731
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.686721
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