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

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Chemoinformaics analysis of Dalpanol O-glucoside


Physiochemical Properties
Molecular Weight 574.579 nRot 6
Heavy Atom Molecular Weight 540.307 nRig 30
Exact Molecular Weight 574.205 nRing 6
Solubility: LogS -6.361 nHRing 4
Solubility: LogP 4.343 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 80.725
nHD 4 BPOL 47.129
Medicinal Chemistry Properties
QED 0.631
Synth 2.792
Natural Product Likeliness 1.19
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.19
Pgp-sub 0
HIA 0.001
CACO-2 -4.985
Distribution
MDCK 0.0000595
BBB 0.052
PPB 0.941398
VDSS 0.701
Metabolism
FU 0.013681
CYP1A2-inh 0.95
CYP1A2-sub 0.198
CYP2c19-inh 0.983
CYP2c19-sub 0.094
CYP2c9-inh 0.866
CYP2c9-sub 0.941
CYP2d6-inh 0.884
CYP2d6-sub 0.916
CYP3a4-inh 0.914
CYP3a4-sub 0.112
Excretion
CL 13.736
T12 0.132
Toxicity
hERG 0.095
Ames 0.71
ROA 0.054
SkinSen 0.277
Carcinogencity 0.923
EI 0.095
Respiratory 0.267
NR-Aromatase 0.382
Antiviral Prediction
Antiviral Yes
Prediction 0.878636
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