Chemoinformaics analysis of Floribundasaponin A


Molecular Weight 592.77 nRot 3
Heavy Atom Molecular Weight 540.354 nRig 36
Exact Molecular Weight 592.361 nRing 7
Solubility: LogS -3.893 nHRing 3
Solubility: LogP 2.939 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 94 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 97.0012
nHD 5 BPOL 59.1108
QED 0.313
Synth 5.878
Natural Product Likeliness 3.114
NR-PPAR-gamma 0.059
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.006
HIA 0.432
CACO-2 -4.934
MDCK 0.0000543
BBB 0.076
PPB 0.943548
VDSS 1.006
FU 0.0337322
CYP1A2-inh 0.001
CYP1A2-sub 0.348
CYP2c19-inh 0.003
CYP2c19-sub 0.799
CYP2c9-inh 0.004
CYP2c9-sub 0.083
CYP2d6-inh 0.001
CYP2d6-sub 0.387
CYP3a4-inh 0.045
CYP3a4-sub 0.115
CL 5.769
T12 0.039
hERG 0.032
Ames 0.23
ROA 0.898
SkinSen 0.048
Carcinogencity 0.24
EI 0.004
Respiratory 0.502
NR-Aromatase 0.833
Antiviral Yes
Prediction 0.599806