Chemoinformaics analysis of 5ALPHA-CARBOXYSTRICTOSIDINE


Molecular Weight 574.583 nRot 8
Heavy Atom Molecular Weight 540.311 nRig 30
Exact Molecular Weight 574.216 nRing 5
Solubility: LogS -1.984 nHRing 4
Solubility: LogP -0.672 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 11 No. of Arom Bond 10
nHA 11 APOL 80.453
nHD 7 BPOL 43.929
QED 0.163
Synth 5.031
Natural Product Likeliness 2.044
NR-PPAR-gamma 0.015
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.071
HIA 0.957
CACO-2 -6.318
MDCK 0.0000441
BBB 0.708
PPB 0.426445
VDSS 0.302
FU 0.490359
CYP1A2-inh 0.009
CYP1A2-sub 0.053
CYP2c19-inh 0.022
CYP2c19-sub 0.062
CYP2c9-inh 0.004
CYP2c9-sub 0.68
CYP2d6-inh 0.005
CYP2d6-sub 0.185
CYP3a4-inh 0.026
CYP3a4-sub 0.123
CL 1.22
T12 0.458
hERG 0.134
Ames 0.052
ROA 0.925
SkinSen 0.032
Carcinogencity 0.93
EI 0.004
Respiratory 0.955
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.809718