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

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Chemoinformaics analysis of Muscarine


Physiochemical Properties
Molecular Weight 174.264 nRot 2
Heavy Atom Molecular Weight 154.104 nRig 5
Exact Molecular Weight 174.149 nRing 1
Solubility: LogS 0.097 nHRing 1
Solubility: LogP -2.089 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 31.0699
nHD 1 BPOL 24.0801
Medicinal Chemistry Properties
QED 0.607
Synth 4.218
Natural Product Likeliness 1.453
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.022
HIA 0.981
CACO-2 -5.627
Distribution
MDCK 0.000598822
BBB 0.242
PPB 0.104162
VDSS 0.793
Metabolism
FU 0.894582
CYP1A2-inh 0.007
CYP1A2-sub 0.241
CYP2c19-inh 0.012
CYP2c19-sub 0.058
CYP2c9-inh 0.001
CYP2c9-sub 0.144
CYP2d6-inh 0.001
CYP2d6-sub 0.892
CYP3a4-inh 0.003
CYP3a4-sub 0.08
Excretion
CL 5.005
T12 0.928
Toxicity
hERG 0.014
Ames 0.016
ROA 0.353
SkinSen 0.055
Carcinogencity 0.09
EI 0.082
Respiratory 0.631
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.89195
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