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

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Chemoinformaics analysis of Ethanolamine


Physiochemical Properties
Molecular Weight 61.084 nRot 1
Heavy Atom Molecular Weight 54.028 nRig 0
Exact Molecular Weight 61.0528 nRing 0
Solubility: LogS 0.939 nHRing 0
Solubility: LogP -1.37 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 9.90955
nHD 2 BPOL 6.45245
Medicinal Chemistry Properties
QED 0.406
Synth 2.286
Natural Product Likeliness 1.036
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.011
HIA 0.051
CACO-2 -5.134
Distribution
MDCK 0.00514645
BBB 0.215
PPB 0.0867641
VDSS 0.975
Metabolism
FU 0.903
CYP1A2-inh 0.045
CYP1A2-sub 0.125
CYP2c19-inh 0.02
CYP2c19-sub 0.289
CYP2c9-inh 0.004
CYP2c9-sub 0.35
CYP2d6-inh 0.002
CYP2d6-sub 0.419
CYP3a4-inh 0.004
CYP3a4-sub 0.143
Excretion
CL 4.931
T12 0.795
Toxicity
hERG 0.024
Ames 0.196
ROA 0.246
SkinSen 0.599
Carcinogencity 0.349
EI 0.398
Respiratory 0.591
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.978917
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