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

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Chemoinformaics analysis of (p-ethoxyphenyl)-


Physiochemical Properties
Molecular Weight 228.247 nRot 3
Heavy Atom Molecular Weight 216.151 nRig 14
Exact Molecular Weight 228.079 nRing 2
Solubility: LogS -4.229 nHRing 0
Solubility: LogP 2.54 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 33.7875
nHD 0 BPOL 15.5105
Medicinal Chemistry Properties
QED 0.745
Synth 2.102
Natural Product Likeliness 0.493
NR-PPAR-gamma 0.441
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.651
Pgp-sub 0
HIA 0.004
CACO-2 -4.61
Distribution
MDCK 0.0000176
BBB 0.033
PPB 0.976948
VDSS 1.304
Metabolism
FU 0.0141115
CYP1A2-inh 0.927
CYP1A2-sub 0.642
CYP2c19-inh 0.785
CYP2c19-sub 0.267
CYP2c9-inh 0.705
CYP2c9-sub 0.794
CYP2d6-inh 0.062
CYP2d6-sub 0.537
CYP3a4-inh 0.036
CYP3a4-sub 0.243
Excretion
CL 3.432
T12 0.797
Toxicity
hERG 0.069
Ames 0.383
ROA 0.811
SkinSen 0.919
Carcinogencity 0.779
EI 0.799
Respiratory 0.953
NR-Aromatase 0.431
Antiviral Prediction
Antiviral No
Prediction 0.623433
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