Chemoinformaics analysis of Tragopogonsaponin B


Molecular Weight 927.094 nRot 8
Heavy Atom Molecular Weight 856.534 nRig 48
Exact Molecular Weight 926.466 nRing 8
Solubility: LogS -4.189 nHRing 2
Solubility: LogP 4.543 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 136 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 66 No. of Aromatic Carbocycles 1
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 2
No. of Carbon atom 50 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 15 APOL 143.008
nHD 8 BPOL 81.5085
QED 0.079
Synth 6.129
Natural Product Likeliness 2.577
NR-PPAR-gamma 0.947
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.16
Pgp-sub 0.401
HIA 0.755
CACO-2 -5.791
MDCK 0.0000289
BBB 0.117
PPB 0.972846
VDSS 0.416
FU 0.0794608
CYP1A2-inh 0.002
CYP1A2-sub 0.04
CYP2c19-inh 0.006
CYP2c19-sub 0.133
CYP2c9-inh 0.053
CYP2c9-sub 0.168
CYP2d6-inh 0.024
CYP2d6-sub 0.111
CYP3a4-inh 0.098
CYP3a4-sub 0.034
CL 0.648
T12 0.293
hERG 0.242
Ames 0.024
ROA 0.136
SkinSen 0.754
Carcinogencity 0.242
EI 0.007
Respiratory 0.791
NR-Aromatase 0.842
Antiviral Yes
Prediction 0.866046