Chemoinformaics analysis of Sinapine (thiocyanate)


Molecular Weight 368.455 nRot 7
Heavy Atom Molecular Weight 344.263 nRig 8
Exact Molecular Weight 368.141 nRing 1
Solubility: LogS 0.509 nHRing 0
Solubility: LogP -0.198 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 7 APOL 53.503
nHD 1 BPOL 34.233
QED 0.471
Synth 2.462
Natural Product Likeliness 0.857
NR-PPAR-gamma 0.029
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.733
HIA 0.864
CACO-2 -5.649
MDCK 0.0000215
BBB 0.277
PPB 0.253076
VDSS 1.285
FU 0.598062
CYP1A2-inh 0.026
CYP1A2-sub 0.929
CYP2c19-inh 0.021
CYP2c19-sub 0.057
CYP2c9-inh 0.001
CYP2c9-sub 0.374
CYP2d6-inh 0.001
CYP2d6-sub 0.925
CYP3a4-inh 0.01
CYP3a4-sub 0.152
CL 4.766
T12 0.963
hERG 0.029
Ames 0.006
ROA 0.09
SkinSen 0.162
Carcinogencity 0.036
EI 0.018
Respiratory 0.839
NR-Aromatase 0.133
Antiviral Yes
Prediction 0.580949