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

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Chemoinformaics analysis of Traxillaside


Physiochemical Properties
Molecular Weight 564.584 nRot 11
Heavy Atom Molecular Weight 528.296 nRig 24
Exact Molecular Weight 564.221 nRing 4
Solubility: LogS -3.993 nHRing 2
Solubility: LogP 1.215 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 12 APOL 80.3885
nHD 4 BPOL 49.1355
Medicinal Chemistry Properties
QED 0.28
Synth 4.214
Natural Product Likeliness 1.698
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.82
Pgp-sub 0.307
HIA 0.022
CACO-2 -5.5
Distribution
MDCK 0.0000457
BBB 0.252
PPB 0.742263
VDSS 0.286
Metabolism
FU 0.180323
CYP1A2-inh 0.023
CYP1A2-sub 0.368
CYP2c19-inh 0.031
CYP2c19-sub 0.887
CYP2c9-inh 0.017
CYP2c9-sub 0.369
CYP2d6-inh 0.032
CYP2d6-sub 0.799
CYP3a4-inh 0.354
CYP3a4-sub 0.558
Excretion
CL 6.766
T12 0.792
Toxicity
hERG 0.455
Ames 0.072
ROA 0.006
SkinSen 0.659
Carcinogencity 0.066
EI 0.011
Respiratory 0.027
NR-Aromatase 0.561
Antiviral Prediction
Antiviral Yes
Prediction 0.895933
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