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

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Chemoinformaics analysis of beta-Hydroxyacteoside


Physiochemical Properties
Molecular Weight 640.591 nRot 10
Heavy Atom Molecular Weight 604.303 nRig 26
Exact Molecular Weight 640.2 nRing 4
Solubility: LogS -1.807 nHRing 2
Solubility: LogP -0.275 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 16 No. of Arom Bond 12
nHA 16 APOL 85.2665
nHD 10 BPOL 45.6635
Medicinal Chemistry Properties
QED 0.08
Synth 4.879
Natural Product Likeliness 1.672
NR-PPAR-gamma 0.103
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.997
HIA 0.968
CACO-2 -6.692
Distribution
MDCK 0.0000303
BBB 0.107
PPB 0.887129
VDSS 0.364
Metabolism
FU 0.165717
CYP1A2-inh 0.075
CYP1A2-sub 0.012
CYP2c19-inh 0.038
CYP2c19-sub 0.05
CYP2c9-inh 0.045
CYP2c9-sub 0.174
CYP2d6-inh 0.01
CYP2d6-sub 0.151
CYP3a4-inh 0.048
CYP3a4-sub 0.012
Excretion
CL 1.12
T12 0.698
Toxicity
hERG 0.142
Ames 0.579
ROA 0.117
SkinSen 0.966
Carcinogencity 0.029
EI 0.038
Respiratory 0.032
NR-Aromatase 0.843
Antiviral Prediction
Antiviral Yes
Prediction 0.727221
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