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

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Chemoinformaics analysis of Quisqualic acid


Physiochemical Properties
Molecular Weight 189.127 nRot 3
Heavy Atom Molecular Weight 182.071 nRig 21
Exact Molecular Weight 189.039 nRing 1
Solubility: LogS -8.265 nHRing 1
Solubility: LogP 13.29 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 5
No. of Oxygen atom 5 No. of Arom Bond 5
nHA 6 APOL 20.3276
nHD 3 BPOL 11.9324
Medicinal Chemistry Properties
QED 0.07
Synth 4.614
Natural Product Likeliness 1.743
NR-PPAR-gamma 0.053
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.923
Distribution
MDCK 0.0000048
BBB 0.135
PPB 1.018
VDSS 4.28
Metabolism
FU 0.00524709
CYP1A2-inh 0.006
CYP1A2-sub 0.167
CYP2c19-inh 0.053
CYP2c19-sub 0.395
CYP2c9-inh 0.019
CYP2c9-sub 0.907
CYP2d6-inh 0.001
CYP2d6-sub 0.042
CYP3a4-inh 0.164
CYP3a4-sub 0.302
Excretion
CL 6.67
T12 0.001
Toxicity
hERG 0.276
Ames 0.009
ROA 0.004
SkinSen 0.949
Carcinogencity 0.018
EI 0.008
Respiratory 0.437
NR-Aromatase 0.236
Antiviral Prediction
Antiviral No
Prediction 0.839393
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