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

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Chemoinformaics analysis of acetylcholine


Physiochemical Properties
Molecular Weight 146.21 nRot 3
Heavy Atom Molecular Weight 130.082 nRig 1
Exact Molecular Weight 146.118 nRing 0
Solubility: LogS 0.135 nHRing 0
Solubility: LogP -2.211 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 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 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 2 APOL 25.0627
nHD 0 BPOL 20.9353
Medicinal Chemistry Properties
QED 0.421
Synth 2.539
Natural Product Likeliness 1.192
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.42
HIA 0.699
CACO-2 -5.614
Distribution
MDCK 0.00035937
BBB 0.2
PPB 0.136
VDSS 0.704
Metabolism
FU 0.858615
CYP1A2-inh 0.01
CYP1A2-sub 0.416
CYP2c19-inh 0.017
CYP2c19-sub 0.05
CYP2c9-inh 0
CYP2c9-sub 0.146
CYP2d6-inh 0.003
CYP2d6-sub 0.888
CYP3a4-inh 0.005
CYP3a4-sub 0.08
Excretion
CL 4.046
T12 0.934
Toxicity
hERG 0.015
Ames 0.005
ROA 0.052
SkinSen 0.055
Carcinogencity 0.021
EI 0.612
Respiratory 0.379
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.956449
OSADHI

A database of all the medicinal plants having PAN India presence.
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