Chemoinformaics analysis of Tragopogonsaponin D


Molecular Weight 1119.26 nRot 12
Heavy Atom Molecular Weight 1036.6 nRig 54
Exact Molecular Weight 1118.53 nRing 9
Solubility: LogS -4.323 nHRing 3
Solubility: LogP 2.941 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 161 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 79 No. of Aromatic Carbocycles 1
nHetero 22 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 57 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 22 No. of Arom Bond 6
nHA 21 APOL 167.511
nHD 11 BPOL 98.755
QED 0.061
Synth 6.708
Natural Product Likeliness 2.362
NR-PPAR-gamma 0.915
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.453
Pgp-sub 0.934
HIA 0.882
CACO-2 -5.964
MDCK 0.000100668
BBB 0.135
PPB 0.782014
VDSS 0.298
FU 0.117554
CYP1A2-inh 0.001
CYP1A2-sub 0.034
CYP2c19-inh 0.001
CYP2c19-sub 0.101
CYP2c9-inh 0.002
CYP2c9-sub 0.101
CYP2d6-inh 0.046
CYP2d6-sub 0.079
CYP3a4-inh 0.083
CYP3a4-sub 0.008
CL 0.482
T12 0.353
hERG 0.149
Ames 0.074
ROA 0.055
SkinSen 0.317
Carcinogencity 0.114
EI 0.006
Respiratory 0.362
NR-Aromatase 0.737
Antiviral Yes
Prediction 0.865119