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

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Chemoinformaics analysis of Ethylcinnamate


Physiochemical Properties
Molecular Weight 176.215 nRot 3
Heavy Atom Molecular Weight 164.119 nRig 8
Exact Molecular Weight 176.084 nRing 1
Solubility: LogS -3.149 nHRing 0
Solubility: LogP 2.694 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 27.9755
nHD 0 BPOL 14.6425
Medicinal Chemistry Properties
QED 0.521
Synth 1.585
Natural Product Likeliness 0.082
NR-PPAR-gamma 0.792
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.015
HIA 0.008
CACO-2 -4.374
Distribution
MDCK 0.0000273
BBB 0.97
PPB 0.880403
VDSS 0.69
Metabolism
FU 0.101916
CYP1A2-inh 0.991
CYP1A2-sub 0.162
CYP2c19-inh 0.851
CYP2c19-sub 0.172
CYP2c9-inh 0.577
CYP2c9-sub 0.913
CYP2d6-inh 0.152
CYP2d6-sub 0.426
CYP3a4-inh 0.148
CYP3a4-sub 0.244
Excretion
CL 9.726
T12 0.582
Toxicity
hERG 0.025
Ames 0.075
ROA 0.012
SkinSen 0.941
Carcinogencity 0.519
EI 0.992
Respiratory 0.07
NR-Aromatase 0.047
Antiviral Prediction
Antiviral No
Prediction 0.712407
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