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Chemoinformaics analysis of Murrayanol


Physiochemical Properties
Molecular Weight 363.501 nRot 6
Heavy Atom Molecular Weight 334.269 nRig 17
Exact Molecular Weight 363.22 nRing 3
Solubility: LogS -4.155 nHRing 1
Solubility: LogP 6.917 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 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 62.121
nHD 2 BPOL 31.399
Medicinal Chemistry Properties
QED 0.486
Synth 2.77
Natural Product Likeliness 1.606
NR-PPAR-gamma 0.728
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.965
Pgp-sub 0.056
HIA 0.016
CACO-2 -5.12
Distribution
MDCK 0.0000134
BBB 0.013
PPB 0.981339
VDSS 1.795
Metabolism
FU 0.0176179
CYP1A2-inh 0.965
CYP1A2-sub 0.779
CYP2c19-inh 0.901
CYP2c19-sub 0.182
CYP2c9-inh 0.796
CYP2c9-sub 0.941
CYP2d6-inh 0.912
CYP2d6-sub 0.914
CYP3a4-inh 0.389
CYP3a4-sub 0.191
Excretion
CL 6.43
T12 0.151
Toxicity
hERG 0.069
Ames 0.046
ROA 0.053
SkinSen 0.95
Carcinogencity 0.097
EI 0.924
Respiratory 0.932
NR-Aromatase 0.893
Antiviral Prediction
Antiviral No
Prediction 0.735627
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