Chemoinformaics analysis of Tricin 7-O-beta-d-glucopyranoside


Molecular Weight 492.433 nRot 6
Heavy Atom Molecular Weight 468.241 nRig 24
Exact Molecular Weight 492.127 nRing 4
Solubility: LogS -3.53 nHRing 2
Solubility: LogP 1.196 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 64.037
nHD 6 BPOL 33.625
QED 0.272
Synth 3.958
Natural Product Likeliness 1.812
NR-PPAR-gamma 0.878
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.049
Pgp-sub 0.965
HIA 0.777
CACO-2 -6.22
MDCK 0.0000272
BBB 0.075
PPB 0.756956
VDSS 0.807
FU 0.217515
CYP1A2-inh 0.117
CYP1A2-sub 0.877
CYP2c19-inh 0.019
CYP2c19-sub 0.098
CYP2c9-inh 0.025
CYP2c9-sub 0.328
CYP2d6-inh 0.064
CYP2d6-sub 0.307
CYP3a4-inh 0.046
CYP3a4-sub 0.042
CL 4.118
T12 0.818
hERG 0.324
Ames 0.578
ROA 0.01
SkinSen 0.717
Carcinogencity 0.038
EI 0.047
Respiratory 0.053
NR-Aromatase 0.822
Antiviral Yes
Prediction 0.887564