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

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Chemoinformaics analysis of Nonylglyoxal


Physiochemical Properties
Molecular Weight 184.279 nRot 9
Heavy Atom Molecular Weight 164.119 nRig 24
Exact Molecular Weight 184.146 nRing 0
Solubility: LogS -4.128 nHRing 0
Solubility: LogP 5.926 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 33.3099
nHD 0 BPOL 21.8001
Medicinal Chemistry Properties
QED 0.454
Synth 3.384
Natural Product Likeliness 2.031
NR-PPAR-gamma 0.909
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0
HIA 0.011
CACO-2 -4.72
Distribution
MDCK 0.0000147
BBB 0.009
PPB 1.01099
VDSS 0.388
Metabolism
FU 0.00825328
CYP1A2-inh 0.782
CYP1A2-sub 0.603
CYP2c19-inh 0.874
CYP2c19-sub 0.095
CYP2c9-inh 0.918
CYP2c9-sub 0.718
CYP2d6-inh 0.401
CYP2d6-sub 0.217
CYP3a4-inh 0.489
CYP3a4-sub 0.24
Excretion
CL 2.402
T12 0.08
Toxicity
hERG 0.041
Ames 0.12
ROA 0.885
SkinSen 0.319
Carcinogencity 0.832
EI 0.021
Respiratory 0.758
NR-Aromatase 0.86
Antiviral Prediction
Antiviral No
Prediction 0.724696
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