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

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Chemoinformaics analysis of syringin acid


Physiochemical Properties
Molecular Weight 582.555 nRot 12
Heavy Atom Molecular Weight 548.283 nRig 18
Exact Molecular Weight 582.195 nRing 2
Solubility: LogS -3.897 nHRing 1
Solubility: LogP 1.566 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 14 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 27 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 14 APOL 78.989
nHD 0 BPOL 54.073
Medicinal Chemistry Properties
QED 0.258
Synth 4.109
Natural Product Likeliness 1.27
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.987
Pgp-sub 0.005
HIA 0.652
CACO-2 -5.006
Distribution
MDCK 0.000086
BBB 0.292
PPB 0.282754
VDSS 0.863
Metabolism
FU 0.406776
CYP1A2-inh 0.059
CYP1A2-sub 0.035
CYP2c19-inh 0.021
CYP2c19-sub 0.066
CYP2c9-inh 0.006
CYP2c9-sub 0.062
CYP2d6-inh 0.956
CYP2d6-sub 0.087
CYP3a4-inh 0.548
CYP3a4-sub 0.21
Excretion
CL 2.576
T12 0.908
Toxicity
hERG 0.068
Ames 0.248
ROA 0.041
SkinSen 0.528
Carcinogencity 0.035
EI 0.058
Respiratory 0.019
NR-Aromatase 0.105
Antiviral Prediction
Antiviral Yes
Prediction 0.705654
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