Chemoinformaics analysis of Stigmasterol glucoside


Molecular Weight 574.843 nRot 8
Heavy Atom Molecular Weight 516.379 nRig 2
Exact Molecular Weight 574.423 nRing 5
Solubility: LogS -4.015 nHRing 1
Solubility: LogP 5.515 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 99 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 101.936
nHD 4 BPOL 61.658
QED 0.414
Synth 2.14
Natural Product Likeliness 1.314
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.009
CACO-2 -4.755
MDCK 0.0000274
BBB 0.553
PPB 0.977367
VDSS 0.387
FU 0.0176903
CYP1A2-inh 0.136
CYP1A2-sub 0.183
CYP2c19-inh 0.054
CYP2c19-sub 0.159
CYP2c9-inh 0.336
CYP2c9-sub 0.982
CYP2d6-inh 0.003
CYP2d6-sub 0.083
CYP3a4-inh 0.026
CYP3a4-sub 0.026
CL 3.115
T12 0.733
hERG 0.013
Ames 0.005
ROA 0.019
SkinSen 0.928
Carcinogencity 0.205
EI 0.991
Respiratory 0.429
NR-Aromatase 0.041
Antiviral No
Prediction 0.611327