Chemoinformaics analysis of Stigmasta-5,22-dien-3beta-yl alpha-D-glucopyranoside


Molecular Weight 574.843 nRot 8
Heavy Atom Molecular Weight 516.379 nRig 27
Exact Molecular Weight 574.423 nRing 5
Solubility: LogS -5.206 nHRing 1
Solubility: LogP 6.093 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 5.124
Natural Product Likeliness 2.777
NR-PPAR-gamma 0.094
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.988
Pgp-sub 0.919
HIA 0.312
CACO-2 -4.767
MDCK 0.0000205
BBB 0.011
PPB 0.86074
VDSS 1.148
FU 0.0126114
CYP1A2-inh 0.014
CYP1A2-sub 0.391
CYP2c19-inh 0.014
CYP2c19-sub 0.783
CYP2c9-inh 0.11
CYP2c9-sub 0.041
CYP2d6-inh 0.017
CYP2d6-sub 0.181
CYP3a4-inh 0.523
CYP3a4-sub 0.522
CL 1.353
T12 0.094
hERG 0.337
Ames 0.017
ROA 0.251
SkinSen 0.784
Carcinogencity 0.086
EI 0.014
Respiratory 0.957
NR-Aromatase 0.107
Antiviral No
Prediction 0.611327