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

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Chemoinformaics analysis of TRAGOPOGONOSIDE C


Physiochemical Properties
Molecular Weight 943.09 nRot 8
Heavy Atom Molecular Weight 868.498 nRig 46
Exact Molecular Weight 942.482 nRing 8
Solubility: LogS -3.105 nHRing 3
Solubility: LogP 1.807 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 140 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 66 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 3
No. of Carbon atom 47 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 19 No. of Arom Bond 0
nHA 18 APOL 143.071
nHD 11 BPOL 86.3893
Medicinal Chemistry Properties
QED 0.086
Synth 6.367
Natural Product Likeliness 2.68
NR-PPAR-gamma 0.291
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.334
Pgp-sub 0.041
HIA 0.888
CACO-2 -6.123
Distribution
MDCK 0.0000828
BBB 0.144
PPB 0.731981
VDSS 0.228
Metabolism
FU 0.157275
CYP1A2-inh 0
CYP1A2-sub 0.041
CYP2c19-inh 0.001
CYP2c19-sub 0.082
CYP2c9-inh 0
CYP2c9-sub 0.034
CYP2d6-inh 0.008
CYP2d6-sub 0.077
CYP3a4-inh 0.038
CYP3a4-sub 0.003
Excretion
CL 0.441
T12 0.641
Toxicity
hERG 0.071
Ames 0.131
ROA 0.138
SkinSen 0.132
Carcinogencity 0.054
EI 0.008
Respiratory 0.843
NR-Aromatase 0.759
Antiviral Prediction
Antiviral Yes
Prediction 0.857757
OSADHI

A database of all the medicinal plants having PAN India presence.
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