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

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Chemoinformaics analysis of 2-Pentylpyridine


Physiochemical Properties
Molecular Weight 149.237 nRot 4
Heavy Atom Molecular Weight 134.117 nRig 34
Exact Molecular Weight 149.12 nRing 1
Solubility: LogS -3.075 nHRing 1
Solubility: LogP 4.135 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 27.8019
nHD 0 BPOL 16.1881
Medicinal Chemistry Properties
QED 0.218
Synth 3.966
Natural Product Likeliness 0.923
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.996
Pgp-sub 0.095
HIA 0.033
CACO-2 -5.779
Distribution
MDCK 0.00000682
BBB 0.074
PPB 0.946953
VDSS 0.889
Metabolism
FU 0.0871703
CYP1A2-inh 0.171
CYP1A2-sub 0.962
CYP2c19-inh 0.241
CYP2c19-sub 0.869
CYP2c9-inh 0.062
CYP2c9-sub 0.588
CYP2d6-inh 0.19
CYP2d6-sub 0.954
CYP3a4-inh 0.085
CYP3a4-sub 0.94
Excretion
CL 11.46
T12 0.412
Toxicity
hERG 0.948
Ames 0.183
ROA 0.276
SkinSen 0.824
Carcinogencity 0.035
EI 0.004
Respiratory 0.515
NR-Aromatase 0.187
Antiviral Prediction
Antiviral No
Prediction 0.907752
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A database of all the medicinal plants having PAN India presence.
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