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Chemoinformaics analysis of Xyloccensin D


Physiochemical Properties
Molecular Weight 686.795 nRot 9
Heavy Atom Molecular Weight 636.395 nRig 31
Exact Molecular Weight 686.33 nRing 6
Solubility: LogS -5.223 nHRing 4
Solubility: LogP 4.976 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 99 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 12 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 12 No. of Arom Bond 5
nHA 12 APOL 104.754
nHD 2 BPOL 64.0483
Medicinal Chemistry Properties
QED 0.278
Synth 7.103
Natural Product Likeliness 1.871
NR-PPAR-gamma 0.889
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.02
HIA 0.061
CACO-2 -5.164
Distribution
MDCK 0.0000484
BBB 0.922
PPB 0.940651
VDSS 2.067
Metabolism
FU 0.0551116
CYP1A2-inh 0.004
CYP1A2-sub 0.301
CYP2c19-inh 0.301
CYP2c19-sub 0.807
CYP2c9-inh 0.782
CYP2c9-sub 0.018
CYP2d6-inh 0.006
CYP2d6-sub 0.054
CYP3a4-inh 0.906
CYP3a4-sub 0.899
Excretion
CL 7.367
T12 0.007
Toxicity
hERG 0.13
Ames 0.047
ROA 0.995
SkinSen 0.03
Carcinogencity 0.16
EI 0.006
Respiratory 0.972
NR-Aromatase 0.778
Antiviral Prediction
Antiviral Yes
Prediction 0.902976
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