Chemoinformaics analysis of Chrysin 8-C-beta-D-glucopyranoside


Molecular Weight 416.382 nRot 3
Heavy Atom Molecular Weight 396.222 nRig 24
Exact Molecular Weight 416.111 nRing 4
Solubility: LogS -3.553 nHRing 2
Solubility: LogP 1.264 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 9 No. of Arom Bond 17
nHA 9 APOL 55.6239
nHD 6 BPOL 24.4041
QED 0.355
Synth 3.847
Natural Product Likeliness 1.876
NR-PPAR-gamma 0.924
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.365
HIA 0.876
CACO-2 -5.78
MDCK 0.0000244
BBB 0.071
PPB 0.871254
VDSS 1.063
FU 0.11418
CYP1A2-inh 0.049
CYP1A2-sub 0.051
CYP2c19-inh 0.013
CYP2c19-sub 0.066
CYP2c9-inh 0.013
CYP2c9-sub 0.448
CYP2d6-inh 0.015
CYP2d6-sub 0.157
CYP3a4-inh 0.016
CYP3a4-sub 0.033
CL 1.929
T12 0.381
hERG 0.017
Ames 0.777
ROA 0.339
SkinSen 0.105
Carcinogencity 0.074
EI 0.012
Respiratory 0.067
NR-Aromatase 0.936
Antiviral Yes
Prediction 0.880081