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

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Chemoinformaics analysis of 3-Ethylpyridine


Physiochemical Properties
Molecular Weight 107.156 nRot 1
Heavy Atom Molecular Weight 98.084 nRig 6
Exact Molecular Weight 107.074 nRing 1
Solubility: LogS 0.125 nHRing 1
Solubility: LogP 1.662 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 18.7911
nHD 0 BPOL 10.1689
Medicinal Chemistry Properties
QED 0.531
Synth 1.589
Natural Product Likeliness -1.325
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.074
Distribution
MDCK 0.0000385
BBB 0.858
PPB 0.402008
VDSS 1.708
Metabolism
FU 0.476966
CYP1A2-inh 0.931
CYP1A2-sub 0.605
CYP2c19-inh 0.624
CYP2c19-sub 0.794
CYP2c9-inh 0.145
CYP2c9-sub 0.326
CYP2d6-inh 0.28
CYP2d6-sub 0.304
CYP3a4-inh 0.25
CYP3a4-sub 0.369
Excretion
CL 12.669
T12 0.805
Toxicity
hERG 0.048
Ames 0.009
ROA 0.716
SkinSen 0.922
Carcinogencity 0.338
EI 0.99
Respiratory 0.645
NR-Aromatase 0.089
Antiviral Prediction
Antiviral No
Prediction 0.912002
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