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

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Chemoinformaics analysis of Agmatine


Physiochemical Properties
Molecular Weight 130.195 nRot 4
Heavy Atom Molecular Weight 116.083 nRig 1
Exact Molecular Weight 130.122 nRing 0
Solubility: LogS -0.977 nHRing 0
Solubility: LogP -2.247 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 4 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 4 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 5 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 22.0851
nHD 3 BPOL 13.4749
Medicinal Chemistry Properties
QED 0.228
Synth 2.294
Natural Product Likeliness 0.531
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.884
HIA 0.073
CACO-2 -6.132
Distribution
MDCK 0.000596783
BBB 0.219
PPB 0.0585373
VDSS 1.212
Metabolism
FU 0.903878
CYP1A2-inh 0.011
CYP1A2-sub 0.076
CYP2c19-inh 0.021
CYP2c19-sub 0.06
CYP2c9-inh 0.004
CYP2c9-sub 0.07
CYP2d6-inh 0.013
CYP2d6-sub 0.81
CYP3a4-inh 0.001
CYP3a4-sub 0.079
Excretion
CL 5.59
T12 0.621
Toxicity
hERG 0.118
Ames 0.702
ROA 0.405
SkinSen 0.595
Carcinogencity 0.126
EI 0.029
Respiratory 0.85
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.947659
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