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

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Chemoinformaics analysis of 4-ethoxy-


Physiochemical Properties
Molecular Weight 236.315 nRot 6
Heavy Atom Molecular Weight 216.155 nRig 7
Exact Molecular Weight 236.152 nRing 1
Solubility: LogS -3.577 nHRing 0
Solubility: LogP 3.632 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 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 13 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 38.8499
nHD 1 BPOL 24.1061
Medicinal Chemistry Properties
QED 0.469
Synth 2.726
Natural Product Likeliness -0.885
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.712
HIA 0.003
CACO-2 -4.497
Distribution
MDCK 0.0000187
BBB 0.944
PPB 0.881764
VDSS 2.854
Metabolism
FU 0.159192
CYP1A2-inh 0.857
CYP1A2-sub 0.95
CYP2c19-inh 0.728
CYP2c19-sub 0.822
CYP2c9-inh 0.481
CYP2c9-sub 0.492
CYP2d6-inh 0.438
CYP2d6-sub 0.889
CYP3a4-inh 0.647
CYP3a4-sub 0.687
Excretion
CL 2.671
T12 0.257
Toxicity
hERG 0.059
Ames 0.217
ROA 0.016
SkinSen 0.161
Carcinogencity 0.541
EI 0.207
Respiratory 0.227
NR-Aromatase 0.174
Antiviral Prediction
Antiviral Yes
Prediction 0.666717
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A database of all the medicinal plants having PAN India presence.
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