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Chemoinformaics analysis of  Spermidine


Physiochemical Properties
Molecular Weight 145.25 nRot 7
Heavy Atom Molecular Weight 126.098 nRig 0
Exact Molecular Weight 145.158 nRing 0
Solubility: LogS 0.899 nHRing 0
Solubility: LogP -1.117 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 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 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 3 APOL 27.6591
nHD 3 BPOL 18.4909
Medicinal Chemistry Properties
QED 0.43
Synth 2.122
Natural Product Likeliness 0.215
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.18
Pgp-sub 0.973
HIA 0.11
CACO-2 -6.296
Distribution
MDCK 0.0000107
BBB 0.19
PPB 0.211032
VDSS 0.921
Metabolism
FU 0.91364
CYP1A2-inh 0.01
CYP1A2-sub 0.056
CYP2c19-inh 0.015
CYP2c19-sub 0.191
CYP2c9-inh 0
CYP2c9-sub 0.051
CYP2d6-inh 0.004
CYP2d6-sub 0.893
CYP3a4-inh 0.003
CYP3a4-sub 0.221
Excretion
CL 6.038
T12 0.309
Toxicity
hERG 0.049
Ames 0.045
ROA 0.378
SkinSen 0.94
Carcinogencity 0.024
EI 0.074
Respiratory 0.769
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.933934
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