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

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Chemoinformaics analysis of Tragopogonsaponin C


Physiochemical Properties
Molecular Weight 957.12 nRot 9
Heavy Atom Molecular Weight 884.544 nRig 48
Exact Molecular Weight 956.477 nRing 8
Solubility: LogS -4.134 nHRing 2
Solubility: LogP 4.479 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 140 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 68 No. of Aromatic Carbocycles 1
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 72 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 17 No. of Arom Bond 6
nHA 16 APOL 146.813
nHD 8 BPOL 85.2509
Medicinal Chemistry Properties
QED 0.075
Synth 6.186
Natural Product Likeliness 2.541
NR-PPAR-gamma 0.954
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.389
Pgp-sub 0.8
HIA 0.677
CACO-2 -5.696
Distribution
MDCK 0.0000344
BBB 0.11
PPB 0.968598
VDSS 0.459
Metabolism
FU 0.0823229
CYP1A2-inh 0.002
CYP1A2-sub 0.074
CYP2c19-inh 0.005
CYP2c19-sub 0.214
CYP2c9-inh 0.049
CYP2c9-sub 0.209
CYP2d6-inh 0.022
CYP2d6-sub 0.137
CYP3a4-inh 0.101
CYP3a4-sub 0.035
Excretion
CL 0.773
T12 0.301
Toxicity
hERG 0.204
Ames 0.032
ROA 0.143
SkinSen 0.661
Carcinogencity 0.197
EI 0.007
Respiratory 0.89
NR-Aromatase 0.791
Antiviral Prediction
Antiviral Yes
Prediction 0.85719
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