Chemoinformaics analysis of alpha-spinasteryl glucoside


Molecular Weight 574.843 nRot 8
Heavy Atom Molecular Weight 516.379 nRig 27
Exact Molecular Weight 574.423 nRing 5
Solubility: LogS -4.789 nHRing 1
Solubility: LogP 5.364 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 0.281
Synth 5.245
Natural Product Likeliness 2.812
NR-PPAR-gamma 0.008
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.041
Pgp-sub 0.005
HIA 0.13
CACO-2 -4.85
MDCK 0.0000405
BBB 0.073
PPB 0.98688
VDSS 1.604
FU 0.0113499
CYP1A2-inh 0.002
CYP1A2-sub 0.285
CYP2c19-inh 0.006
CYP2c19-sub 0.807
CYP2c9-inh 0.034
CYP2c9-sub 0.087
CYP2d6-inh 0.001
CYP2d6-sub 0.24
CYP3a4-inh 0.317
CYP3a4-sub 0.559
CL 3.806
T12 0.016
hERG 0.005
Ames 0.036
ROA 0.112
SkinSen 0.01
Carcinogencity 0.027
EI 0.006
Respiratory 0.633
NR-Aromatase 0.012
Antiviral No
Prediction 0.614327