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

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Chemoinformaics analysis of Tragopogonsaponin G


Physiochemical Properties
Molecular Weight 1091.25 nRot 12
Heavy Atom Molecular Weight 1008.59 nRig 53
Exact Molecular Weight 1090.53 nRing 9
Solubility: LogS -3.359 nHRing 3
Solubility: LogP 3.134 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 159 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 77 No. of Aromatic Carbocycles 1
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 82 No. of Saturated Hetero Cycles 3
No. of Carbon atom 56 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 21 No. of Arom Bond 6
nHA 20 APOL 165.039
nHD 11 BPOL 97.019
Medicinal Chemistry Properties
QED 0.081
Synth 6.619
Natural Product Likeliness 2.293
NR-PPAR-gamma 0.976
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.306
Pgp-sub 0.012
HIA 0.996
CACO-2 -5.946
Distribution
MDCK 0.000110157
BBB 0.062
PPB 0.884101
VDSS 0.201
Metabolism
FU 0.0778055
CYP1A2-inh 0
CYP1A2-sub 0.027
CYP2c19-inh 0
CYP2c19-sub 0.065
CYP2c9-inh 0
CYP2c9-sub 0.325
CYP2d6-inh 0.005
CYP2d6-sub 0.097
CYP3a4-inh 0.044
CYP3a4-sub 0.015
Excretion
CL 0.417
T12 0.026
Toxicity
hERG 0.004
Ames 0.062
ROA 0.681
SkinSen 0.001
Carcinogencity 0.027
EI 0.001
Respiratory 0.019
NR-Aromatase 0.857
Antiviral Prediction
Antiviral Yes
Prediction 0.868501
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