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

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Chemoinformaics analysis of Arecoline


Physiochemical Properties
Molecular Weight 155.197 nRot 1
Heavy Atom Molecular Weight 142.093 nRig 7
Exact Molecular Weight 155.095 nRing 1
Solubility: LogS 0.623 nHRing 1
Solubility: LogP 0.151 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 24.7323
nHD 0 BPOL 17.3557
Medicinal Chemistry Properties
QED 0.514
Synth 2.617
Natural Product Likeliness 0.787
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.016
HIA 0.008
CACO-2 -4.445
Distribution
MDCK 0.0000387
BBB 0.89
PPB 0.127405
VDSS 1.642
Metabolism
FU 0.930929
CYP1A2-inh 0.06
CYP1A2-sub 0.61
CYP2c19-inh 0.036
CYP2c19-sub 0.925
CYP2c9-inh 0.005
CYP2c9-sub 0.265
CYP2d6-inh 0.094
CYP2d6-sub 0.884
CYP3a4-inh 0.003
CYP3a4-sub 0.457
Excretion
CL 10.997
T12 0.746
Toxicity
hERG 0.016
Ames 0.625
ROA 0.115
SkinSen 0.951
Carcinogencity 0.696
EI 0.62
Respiratory 0.547
NR-Aromatase 0.014
Antiviral Prediction
Antiviral No
Prediction 0.941817
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A database of all the medicinal plants having PAN India presence.
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