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Chemoinformaics analysis of Curcumene ether


Physiochemical Properties
Molecular Weight 218.34 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -4.506 nHRing 1
Solubility: LogP 4.441 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 40.5214
nHD 0 BPOL 23.8066
Medicinal Chemistry Properties
QED 0.686
Synth 2.998
Natural Product Likeliness 0.806
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.402
Pgp-sub 0
HIA 0.004
CACO-2 -4.464
Distribution
MDCK 0.0000136
BBB 0.139
PPB 0.942745
VDSS 2.782
Metabolism
FU 0.0532191
CYP1A2-inh 0.448
CYP1A2-sub 0.881
CYP2c19-inh 0.763
CYP2c19-sub 0.94
CYP2c9-inh 0.507
CYP2c9-sub 0.787
CYP2d6-inh 0.051
CYP2d6-sub 0.823
CYP3a4-inh 0.567
CYP3a4-sub 0.637
Excretion
CL 9.19
T12 0.208
Toxicity
hERG 0.083
Ames 0.017
ROA 0.049
SkinSen 0.123
Carcinogencity 0.423
EI 0.967
Respiratory 0.03
NR-Aromatase 0.152
Antiviral Prediction
Antiviral Yes
Prediction 0.835628
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