Chemoinformaics analysis of Senegose A


Molecular Weight 1369.24 nRot 26
Heavy Atom Molecular Weight 1292.64 nRig 54
Exact Molecular Weight 1368.42 nRing 8
Solubility: LogS -2.354 nHRing 5
Solubility: LogP 0.511 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 172 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 96 No. of Aromatic Carbocycles 3
nHetero 35 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 5
No. of Carbon atom 61 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 35 No. of Arom Bond 18
nHA 35 APOL 180.616
nHD 14 BPOL 108.36
QED 0.02
Synth 7.061
Natural Product Likeliness 0.96
NR-PPAR-gamma 0.134
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -6.931
MDCK 0.000332338
BBB 0.189
PPB 0.632933
VDSS 0.183
FU 0.100848
CYP1A2-inh 0.001
CYP1A2-sub 0.004
CYP2c19-inh 0.011
CYP2c19-sub 0.047
CYP2c9-inh 0.003
CYP2c9-sub 0.009
CYP2d6-inh 0.008
CYP2d6-sub 0.057
CYP3a4-inh 0.083
CYP3a4-sub 0.007
CL 0.702
T12 0.892
hERG 0.321
Ames 0.084
ROA 0.006
SkinSen 0.832
Carcinogencity 0.029
EI 0.007
Respiratory 0.001
NR-Aromatase 0.492
Antiviral Yes
Prediction 0.789813