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

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Chemoinformaics analysis of 2-oxo-methylester


Physiochemical Properties
Molecular Weight 276.292 nRot 3
Heavy Atom Molecular Weight 260.164 nRig 13
Exact Molecular Weight 276.111 nRing 2
Solubility: LogS -3.143 nHRing 1
Solubility: LogP 1.069 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 39.4567
nHD 2 BPOL 22.3993
Medicinal Chemistry Properties
QED 0.824
Synth 3.243
Natural Product Likeliness 0.05
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.042
CACO-2 -4.814
Distribution
MDCK 0.000015
BBB 0.223
PPB 0.871321
VDSS 1.096
Metabolism
FU 0.129336
CYP1A2-inh 0.169
CYP1A2-sub 0.895
CYP2c19-inh 0.045
CYP2c19-sub 0.268
CYP2c9-inh 0.024
CYP2c9-sub 0.186
CYP2d6-inh 0.011
CYP2d6-sub 0.152
CYP3a4-inh 0.086
CYP3a4-sub 0.563
Excretion
CL 5.407
T12 0.86
Toxicity
hERG 0.017
Ames 0.151
ROA 0.015
SkinSen 0.081
Carcinogencity 0.061
EI 0.036
Respiratory 0.171
NR-Aromatase 0.291
Antiviral Prediction
Antiviral Yes
Prediction 0.772278
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