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Chemoinformaics analysis of Xyloccensin A


Physiochemical Properties
Molecular Weight 670.796 nRot 9
Heavy Atom Molecular Weight 620.396 nRig 31
Exact Molecular Weight 670.335 nRing 6
Solubility: LogS -5.2 nHRing 4
Solubility: LogP 4.653 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 98 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 2
No. of Carbon atom 37 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 11 No. of Arom Bond 5
nHA 11 APOL 103.952
nHD 1 BPOL 64.0483
Medicinal Chemistry Properties
QED 0.264
Synth 6.813
Natural Product Likeliness 2.204
NR-PPAR-gamma 0.919
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.004
HIA 0.035
CACO-2 -5.153
Distribution
MDCK 0.0000209
BBB 0.965
PPB 0.92922
VDSS 2.283
Metabolism
FU 0.0611557
CYP1A2-inh 0.005
CYP1A2-sub 0.241
CYP2c19-inh 0.252
CYP2c19-sub 0.794
CYP2c9-inh 0.741
CYP2c9-sub 0.015
CYP2d6-inh 0.009
CYP2d6-sub 0.056
CYP3a4-inh 0.877
CYP3a4-sub 0.907
Excretion
CL 13.541
T12 0.021
Toxicity
hERG 0.25
Ames 0.023
ROA 0.992
SkinSen 0.02
Carcinogencity 0.212
EI 0.009
Respiratory 0.98
NR-Aromatase 0.842
Antiviral Prediction
Antiviral Yes
Prediction 0.878479
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