Chemoinformaics analysis of 23-O-acetylshengmanol xyloside


Molecular Weight 662.861 nRot 7
Heavy Atom Molecular Weight 604.397 nRig 33
Exact Molecular Weight 662.403 nRing 7
Solubility: LogS -3.526 nHRing 2
Solubility: LogP 3.679 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 105 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 2
No. of Carbon atom 37 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 108.484
nHD 4 BPOL 66.866
QED 0.181
Synth 6.561
Natural Product Likeliness 2.956
NR-PPAR-gamma 0.95
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.85
Pgp-sub 0.601
HIA 0.043
CACO-2 -5.312
MDCK 0.0000343
BBB 0.028
PPB 0.873923
VDSS 0.749
FU 0.0876613
CYP1A2-inh 0
CYP1A2-sub 0.117
CYP2c19-inh 0.003
CYP2c19-sub 0.711
CYP2c9-inh 0.008
CYP2c9-sub 0.041
CYP2d6-inh 0.009
CYP2d6-sub 0.107
CYP3a4-inh 0.364
CYP3a4-sub 0.304
CL 1.177
T12 0.164
hERG 0.259
Ames 0.249
ROA 0.84
SkinSen 0.082
Carcinogencity 0.04
EI 0.006
Respiratory 0.972
NR-Aromatase 0.834
Antiviral Yes
Prediction 0.788463