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

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Chemoinformaics analysis of D-glucoside


Physiochemical Properties
Molecular Weight 705.93 nRot 8
Heavy Atom Molecular Weight 642.426 nRig 34
Exact Molecular Weight 705.445 nRing 6
Solubility: LogS -3.84 nHRing 1
Solubility: LogP 3.757 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 113 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 63 No. of Saturated Hetero Cycles 1
No. of Carbon atom 39 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 116.258
nHD 5 BPOL 70.716
Medicinal Chemistry Properties
QED 0.139
Synth 5.614
Natural Product Likeliness 2.382
NR-PPAR-gamma 0.766
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.697
Pgp-sub 0.015
HIA 0.821
CACO-2 -5.493
Distribution
MDCK 0.0000501
BBB 0.106
PPB 0.895945
VDSS 0.498
Metabolism
FU 0.093495
CYP1A2-inh 0.001
CYP1A2-sub 0.151
CYP2c19-inh 0.001
CYP2c19-sub 0.863
CYP2c9-inh 0.016
CYP2c9-sub 0.38
CYP2d6-inh 0.001
CYP2d6-sub 0.233
CYP3a4-inh 0.047
CYP3a4-sub 0.165
Excretion
CL 1.548
T12 0.028
Toxicity
hERG 0.005
Ames 0.038
ROA 0.264
SkinSen 0.005
Carcinogencity 0.018
EI 0.004
Respiratory 0.437
NR-Aromatase 0.85
Antiviral Prediction
Antiviral Yes
Prediction 0.859038
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