OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Xyloccensin E


Physiochemical Properties
Molecular Weight 702.706 nRot 7
Heavy Atom Molecular Weight 660.37 nRig 38
Exact Molecular Weight 702.252 nRing 8
Solubility: LogS -5.044 nHRing 4
Solubility: LogP 2.208 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 92 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 3
No. of Carbon atom 35 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 15 No. of Arom Bond 5
nHA 15 APOL 98.4853
nHD 0 BPOL 63.8347
Medicinal Chemistry Properties
QED 0.299
Synth 7.748
Natural Product Likeliness 1.76
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.71
HIA 0.103
CACO-2 -5.357
Distribution
MDCK 0.000105107
BBB 0.522
PPB 0.596362
VDSS 1.295
Metabolism
FU 0.267899
CYP1A2-inh 0.001
CYP1A2-sub 0.942
CYP2c19-inh 0.064
CYP2c19-sub 0.111
CYP2c9-inh 0.076
CYP2c9-sub 0.001
CYP2d6-inh 0.008
CYP2d6-sub 0.047
CYP3a4-inh 0.818
CYP3a4-sub 0.883
Excretion
CL 1.29
T12 0.284
Toxicity
hERG 0.074
Ames 0.991
ROA 0.999
SkinSen 0.576
Carcinogencity 0.869
EI 0.067
Respiratory 0.962
NR-Aromatase 0.331
Antiviral Prediction
Antiviral Yes
Prediction 0.916293
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