Chemoinformaics analysis of 6-Sinapoylglucoraphenin


Molecular Weight 625.696 nRot 12
Heavy Atom Molecular Weight 594.448 nRig 18
Exact Molecular Weight 625.096 nRing 2
Solubility: LogS -1.254 nHRing 1
Solubility: LogP -0.477 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 40 No. of Aromatic Carbocycles 1
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 13 APOL 79.3066
nHD 5 BPOL 53.7254
QED 0.053
Synth 5.115
Natural Product Likeliness 0.838
NR-PPAR-gamma 0.161
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.983
HIA 0.999
CACO-2 -6.023
MDCK 0.0000424
BBB 0.117
PPB 1.00221
VDSS 0.245
FU 0.0309721
CYP1A2-inh 0.005
CYP1A2-sub 0.124
CYP2c19-inh 0.014
CYP2c19-sub 0.063
CYP2c9-inh 0.003
CYP2c9-sub 0.713
CYP2d6-inh 0.001
CYP2d6-sub 0.179
CYP3a4-inh 0.013
CYP3a4-sub 0.013
CL 2.422
T12 0.922
hERG 0.005
Ames 0.15
ROA 0.059
SkinSen 0.047
Carcinogencity 0.648
EI 0.006
Respiratory 0.065
NR-Aromatase 0.05
Antiviral Yes
Prediction 0.772644