Chemoinformaics analysis of 25-O-acetylcimigenol xyloside


Molecular Weight 662.861 nRot 4
Heavy Atom Molecular Weight 604.397 nRig 37
Exact Molecular Weight 662.403 nRing 8
Solubility: LogS -3.872 nHRing 3
Solubility: LogP 4.65 No. of Aliphatic Rings 8
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 3
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 5
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 3
No. of Carbon atom 37 No. of Saturated Rings 8
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 67.734
QED 0.26
Synth 7.386
Natural Product Likeliness 3.198
NR-PPAR-gamma 0.925
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.945
Pgp-sub 0.095
HIA 0.008
CACO-2 -5.365
MDCK 0.0000236
BBB 0.005
PPB 0.863095
VDSS 0.787
FU 0.0840837
CYP1A2-inh 0.001
CYP1A2-sub 0.639
CYP2c19-inh 0.004
CYP2c19-sub 0.617
CYP2c9-inh 0.03
CYP2c9-sub 0.009
CYP2d6-inh 0.016
CYP2d6-sub 0.158
CYP3a4-inh 0.332
CYP3a4-sub 0.21
CL 1.342
T12 0.539
hERG 0.837
Ames 0.017
ROA 0.659
SkinSen 0.57
Carcinogencity 0.015
EI 0.013
Respiratory 0.982
NR-Aromatase 0.828
Antiviral Yes
Prediction 0.871834