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Chemoinformaics analysis of Murrayanine


Physiochemical Properties
Molecular Weight 225.247 nRot 2
Heavy Atom Molecular Weight 214.159 nRig 16
Exact Molecular Weight 225.079 nRing 3
Solubility: LogS -4.573 nHRing 1
Solubility: LogP 3.105 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 2 No. of Arom Bond 15
nHA 2 APOL 33.4187
nHD 1 BPOL 14.2093
Medicinal Chemistry Properties
QED 0.681
Synth 2.1
Natural Product Likeliness 0.496
NR-PPAR-gamma 0.235
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.004
HIA 0.007
CACO-2 -4.933
Distribution
MDCK 0.0000114
BBB 0.783
PPB 0.919654
VDSS 0.753
Metabolism
FU 0.0441491
CYP1A2-inh 0.991
CYP1A2-sub 0.948
CYP2c19-inh 0.603
CYP2c19-sub 0.274
CYP2c9-inh 0.347
CYP2c9-sub 0.859
CYP2d6-inh 0.493
CYP2d6-sub 0.726
CYP3a4-inh 0.585
CYP3a4-sub 0.234
Excretion
CL 4.844
T12 0.579
Toxicity
hERG 0.022
Ames 0.271
ROA 0.032
SkinSen 0.84
Carcinogencity 0.325
EI 0.985
Respiratory 0.977
NR-Aromatase 0.149
Antiviral Prediction
Antiviral Yes
Prediction 0.700871
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