Chemoinformaics analysis of (-)-Isolariciresinol-2?-O-?-D-xylopyranoside


Molecular Weight 522.547 nRot 8
Heavy Atom Molecular Weight 488.275 nRig 23
Exact Molecular Weight 522.21 nRing 4
Solubility: LogS -2.501 nHRing 1
Solubility: LogP -0.585 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 71 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 74.913
nHD 7 BPOL 41.053
QED 0.245
Synth 4.443
Natural Product Likeliness 2.047
NR-PPAR-gamma 0.036
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.588
HIA 0.958
CACO-2 -6.006
MDCK 0.0000608
BBB 0.403
PPB 0.937701
VDSS 1.135
FU 0.0633305
CYP1A2-inh 0.004
CYP1A2-sub 0.142
CYP2c19-inh 0.004
CYP2c19-sub 0.782
CYP2c9-inh 0.001
CYP2c9-sub 0.399
CYP2d6-inh 0.004
CYP2d6-sub 0.276
CYP3a4-inh 0.029
CYP3a4-sub 0.435
CL 5.342
T12 0.403
hERG 0.03
Ames 0.379
ROA 0.184
SkinSen 0.031
Carcinogencity 0.042
EI 0.006
Respiratory 0.05
NR-Aromatase 0.869
Antiviral Yes
Prediction 0.947309