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

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Chemoinformaics analysis of 2-Propylpyrazine


Physiochemical Properties
Molecular Weight 122.171 nRot 2
Heavy Atom Molecular Weight 112.091 nRig 6
Exact Molecular Weight 122.084 nRing 1
Solubility: LogS 0.632 nHRing 1
Solubility: LogP 1.284 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 20.5579
nHD 0 BPOL 12.3121
Medicinal Chemistry Properties
QED 0.593
Synth 2.08
Natural Product Likeliness -1.524
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.206
Distribution
MDCK 0.0000343
BBB 0.773
PPB 0.221418
VDSS 1.44
Metabolism
FU 0.70935
CYP1A2-inh 0.552
CYP1A2-sub 0.672
CYP2c19-inh 0.232
CYP2c19-sub 0.776
CYP2c9-inh 0.047
CYP2c9-sub 0.586
CYP2d6-inh 0.023
CYP2d6-sub 0.418
CYP3a4-inh 0.098
CYP3a4-sub 0.349
Excretion
CL 9.173
T12 0.7
Toxicity
hERG 0.025
Ames 0.01
ROA 0.727
SkinSen 0.943
Carcinogencity 0.122
EI 0.986
Respiratory 0.778
NR-Aromatase 0.514
Antiviral Prediction
Antiviral No
Prediction 0.912905
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A database of all the medicinal plants having PAN India presence.
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