Chemoinformaics analysis of Secoisolariciresinol


Molecular Weight 362.422 nRot 9
Heavy Atom Molecular Weight 336.214 nRig 12
Exact Molecular Weight 362.173 nRing 2
Solubility: LogS -2.936 nHRing 0
Solubility: LogP 1.589 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 55.5486
nHD 4 BPOL 29.5554
QED 0.545
Synth 3.112
Natural Product Likeliness 0.765
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.074
HIA 0.459
CACO-2 -4.557
MDCK 0.00000735
BBB 0.039
PPB 0.918779
VDSS 0.601
FU 0.0525959
CYP1A2-inh 0.487
CYP1A2-sub 0.939
CYP2c19-inh 0.132
CYP2c19-sub 0.764
CYP2c9-inh 0.258
CYP2c9-sub 0.807
CYP2d6-inh 0.608
CYP2d6-sub 0.922
CYP3a4-inh 0.548
CYP3a4-sub 0.757
CL 14.552
T12 0.915
hERG 0.091
Ames 0.089
ROA 0.023
SkinSen 0.736
Carcinogencity 0.075
EI 0.387
Respiratory 0.033
NR-Aromatase 0.8
Antiviral No
Prediction 0.677641