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

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Chemoinformaics analysis of Tragopogonsaponin Q


Physiochemical Properties
Molecular Weight 1075.25 nRot 11
Heavy Atom Molecular Weight 992.596 nRig 53
Exact Molecular Weight 1074.54 nRing 9
Solubility: LogS -3.755 nHRing 3
Solubility: LogP 2.576 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 158 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 76 No. of Aromatic Carbocycles 1
nHetero 20 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 20 No. of Arom Bond 6
nHA 20 APOL 164.237
nHD 11 BPOL 96.151
Medicinal Chemistry Properties
QED 0.085
Synth 6.598
Natural Product Likeliness 2.226
NR-PPAR-gamma 0.973
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.436
Pgp-sub 0.089
HIA 0.988
CACO-2 -5.779
Distribution
MDCK 0.000144072
BBB 0.077
PPB 0.779355
VDSS 0.19
Metabolism
FU 0.0867659
CYP1A2-inh 0
CYP1A2-sub 0.033
CYP2c19-inh 0
CYP2c19-sub 0.069
CYP2c9-inh 0
CYP2c9-sub 0.449
CYP2d6-inh 0.006
CYP2d6-sub 0.105
CYP3a4-inh 0.085
CYP3a4-sub 0.047
Excretion
CL 0.718
T12 0.006
Toxicity
hERG 0.002
Ames 0.075
ROA 0.631
SkinSen 0.002
Carcinogencity 0.035
EI 0.002
Respiratory 0.036
NR-Aromatase 0.873
Antiviral Prediction
Antiviral Yes
Prediction 0.88073
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