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Chemoinformaics analysis of Murrayaculatine


Physiochemical Properties
Molecular Weight 207.185 nRot 2
Heavy Atom Molecular Weight 198.113 nRig 13
Exact Molecular Weight 207.053 nRing 3
Solubility: LogS -2.481 nHRing 2
Solubility: LogP 1.151 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 27.0091
nHD 3 BPOL 12.2029
Medicinal Chemistry Properties
QED 0.614
Synth 3.946
Natural Product Likeliness 1.013
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.256
HIA 0.009
CACO-2 -5.73
Distribution
MDCK 0.0000318
BBB 0.336
PPB 0.606066
VDSS 0.384
Metabolism
FU 0.336434
CYP1A2-inh 0.02
CYP1A2-sub 0.801
CYP2c19-inh 0.034
CYP2c19-sub 0.221
CYP2c9-inh 0.022
CYP2c9-sub 0.196
CYP2d6-inh 0.006
CYP2d6-sub 0.213
CYP3a4-inh 0.013
CYP3a4-sub 0.596
Excretion
CL 10.004
T12 0.687
Toxicity
hERG 0.003
Ames 0.811
ROA 0.566
SkinSen 0.409
Carcinogencity 0.152
EI 0.038
Respiratory 0.295
NR-Aromatase 0.025
Antiviral Prediction
Antiviral No
Prediction 0.763265
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