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

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Chemoinformaics analysis of Acetyleugenol


Physiochemical Properties
Molecular Weight 206.241 nRot 4
Heavy Atom Molecular Weight 192.129 nRig 8
Exact Molecular Weight 206.094 nRing 1
Solubility: LogS -2.956 nHRing 0
Solubility: LogP 2.28 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 31.7811
nHD 0 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.431
Synth 1.953
Natural Product Likeliness 0.63
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0
HIA 0.007
CACO-2 -4.453
Distribution
MDCK 0.0000285
BBB 0.972
PPB 0.802625
VDSS 0.782
Metabolism
FU 0.160463
CYP1A2-inh 0.949
CYP1A2-sub 0.754
CYP2c19-inh 0.897
CYP2c19-sub 0.686
CYP2c9-inh 0.397
CYP2c9-sub 0.833
CYP2d6-inh 0.131
CYP2d6-sub 0.895
CYP3a4-inh 0.406
CYP3a4-sub 0.411
Excretion
CL 8.457
T12 0.843
Toxicity
hERG 0.009
Ames 0.033
ROA 0.026
SkinSen 0.939
Carcinogencity 0.855
EI 0.903
Respiratory 0.345
NR-Aromatase 0.016
Antiviral Prediction
Antiviral No
Prediction 0.651937
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