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Chemoinformaics analysis of Smiglabrone B


Physiochemical Properties
Molecular Weight 466.442 nRot 3
Heavy Atom Molecular Weight 444.266 nRig 29
Exact Molecular Weight 466.126 nRing 5
Solubility: LogS -4.242 nHRing 2
Solubility: LogP 2.602 No. of Aliphatic Rings 2
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 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 9 No. of Arom Bond 18
nHA 9 APOL 63.6374
nHD 5 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.223
Synth 3.941
Natural Product Likeliness 1.79
NR-PPAR-gamma 0.72
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.036
Pgp-sub 0.921
HIA 0.02
CACO-2 -5.987
Distribution
MDCK 0.00000654
BBB 0.008
PPB 0.970129
VDSS 0.459
Metabolism
FU 0.0369573
CYP1A2-inh 0.037
CYP1A2-sub 0.214
CYP2c19-inh 0.063
CYP2c19-sub 0.061
CYP2c9-inh 0.825
CYP2c9-sub 0.933
CYP2d6-inh 0.036
CYP2d6-sub 0.228
CYP3a4-inh 0.218
CYP3a4-sub 0.697
Excretion
CL 10.585
T12 0.779
Toxicity
hERG 0.033
Ames 0.207
ROA 0.884
SkinSen 0.891
Carcinogencity 0.109
EI 0.86
Respiratory 0.156
NR-Aromatase 0.556
Antiviral Prediction
Antiviral Yes
Prediction 0.908976
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