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

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Chemoinformaics analysis of Tiliroside


Physiochemical Properties
Molecular Weight 594.525 nRot 7
Heavy Atom Molecular Weight 568.317 nRig 32
Exact Molecular Weight 594.137 nRing 5
Solubility: LogS -4.215 nHRing 2
Solubility: LogP 2.808 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 3
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 13 No. of Arom Bond 23
nHA 13 APOL 77.8626
nHD 7 BPOL 34.7634
Medicinal Chemistry Properties
QED 0.12
Synth 4.151
Natural Product Likeliness 1.648
NR-PPAR-gamma 0.981
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.534
HIA 0.382
CACO-2 -6.211
Distribution
MDCK 0.00000725
BBB 0.015
PPB 0.992505
VDSS 0.59
Metabolism
FU 0.0257555
CYP1A2-inh 0.134
CYP1A2-sub 0.024
CYP2c19-inh 0.191
CYP2c19-sub 0.047
CYP2c9-inh 0.635
CYP2c9-sub 0.938
CYP2d6-inh 0.684
CYP2d6-sub 0.295
CYP3a4-inh 0.508
CYP3a4-sub 0.051
Excretion
CL 4.63
T12 0.787
Toxicity
hERG 0.104
Ames 0.769
ROA 0.089
SkinSen 0.53
Carcinogencity 0.304
EI 0.024
Respiratory 0.014
NR-Aromatase 0.942
Antiviral Prediction
Antiviral Yes
Prediction 0.650719
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