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Chemoinformaics analysis of  Spinacine


Physiochemical Properties
Molecular Weight 167.168 nRot 1
Heavy Atom Molecular Weight 158.096 nRig 11
Exact Molecular Weight 167.069 nRing 2
Solubility: LogS -1.641 nHRing 2
Solubility: LogP -2.539 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 3 APOL 22.5951
nHD 3 BPOL 12.1769
Medicinal Chemistry Properties
QED 0.527
Synth 3.642
Natural Product Likeliness -0.014
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.016
CACO-2 -5.708
Distribution
MDCK 0.0000019
BBB 0.863
PPB 0.126732
VDSS 0.619
Metabolism
FU 0.955047
CYP1A2-inh 0.012
CYP1A2-sub 0.116
CYP2c19-inh 0.047
CYP2c19-sub 0.061
CYP2c9-inh 0.005
CYP2c9-sub 0.866
CYP2d6-inh 0.008
CYP2d6-sub 0.106
CYP3a4-inh 0.009
CYP3a4-sub 0.031
Excretion
CL 4.814
T12 0.868
Toxicity
hERG 0.019
Ames 0.01
ROA 0.236
SkinSen 0.663
Carcinogencity 0.079
EI 0.075
Respiratory 0.166
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.928644
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