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

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Chemoinformaics analysis of Tragopogonsaponin R


Physiochemical Properties
Molecular Weight 1283.42 nRot 16
Heavy Atom Molecular Weight 1188.67 nRig 59
Exact Molecular Weight 1282.6 nRing 10
Solubility: LogS -2.998 nHRing 4
Solubility: LogP 1.376 No. of Aliphatic Rings 9
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 184 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 90 No. of Aromatic Carbocycles 1
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 94 No. of Saturated Hetero Cycles 4
No. of Carbon atom 63 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 27 No. of Arom Bond 6
nHA 26 APOL 189.543
nHD 14 BPOL 114.265
Medicinal Chemistry Properties
QED 0.055
Synth 7.203
Natural Product Likeliness 2.006
NR-PPAR-gamma 0.963
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.476
Pgp-sub 0.152
HIA 0.999
CACO-2 -6.324
Distribution
MDCK 0.000426481
BBB 0.071
PPB 0.713726
VDSS -0.07
Metabolism
FU 0.102441
CYP1A2-inh 0
CYP1A2-sub 0.018
CYP2c19-inh 0
CYP2c19-sub 0.063
CYP2c9-inh 0
CYP2c9-sub 0.095
CYP2d6-inh 0.001
CYP2d6-sub 0.086
CYP3a4-inh 0.022
CYP3a4-sub 0.003
Excretion
CL 0.382
T12 0.016
Toxicity
hERG 0.003
Ames 0.052
ROA 0.686
SkinSen 0
Carcinogencity 0.021
EI 0.001
Respiratory 0.006
NR-Aromatase 0.737
Antiviral Prediction
Antiviral Yes
Prediction 0.855983
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