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

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Chemoinformaics analysis of Tragopogonsaponin M


Physiochemical Properties
Molecular Weight 945.153 nRot 10
Heavy Atom Molecular Weight 868.545 nRig 46
Exact Molecular Weight 944.513 nRing 8
Solubility: LogS -3.384 nHRing 2
Solubility: LogP 3.968 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 143 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 67 No. of Aromatic Carbocycles 1
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 2
No. of Carbon atom 51 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 16 No. of Arom Bond 6
nHA 16 APOL 148.678
nHD 8 BPOL 88.3957
Medicinal Chemistry Properties
QED 0.123
Synth 6.103
Natural Product Likeliness 2.492
NR-PPAR-gamma 0.956
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.982
Pgp-sub 0.012
HIA 0.931
CACO-2 -5.351
Distribution
MDCK 0.0000394
BBB 0.083
PPB 0.916126
VDSS 0.804
Metabolism
FU 0.0733931
CYP1A2-inh 0
CYP1A2-sub 0.112
CYP2c19-inh 0.003
CYP2c19-sub 0.399
CYP2c9-inh 0.008
CYP2c9-sub 0.229
CYP2d6-inh 0.01
CYP2d6-sub 0.157
CYP3a4-inh 0.241
CYP3a4-sub 0.17
Excretion
CL 0.985
T12 0.023
Toxicity
hERG 0.006
Ames 0.062
ROA 0.44
SkinSen 0.002
Carcinogencity 0.026
EI 0.003
Respiratory 0.151
NR-Aromatase 0.847
Antiviral Prediction
Antiviral Yes
Prediction 0.866046
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