Chemoinformaics analysis of ACACETIN-7-O-BETA-D-GLUCOPYRANOSIDE


Molecular Weight 446.408 nRot 5
Heavy Atom Molecular Weight 424.232 nRig 24
Exact Molecular Weight 446.121 nRing 4
Solubility: LogS -3.841 nHRing 2
Solubility: LogP 1.602 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 10 APOL 59.4294
nHD 5 BPOL 29.8826
QED 0.37
Synth 3.731
Natural Product Likeliness 1.738
NR-PPAR-gamma 0.851
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.82
HIA 0.78
CACO-2 -5.607
MDCK 0.0000418
BBB 0.256
PPB 0.78814
VDSS 0.962
FU 0.123268
CYP1A2-inh 0.073
CYP1A2-sub 0.12
CYP2c19-inh 0.033
CYP2c19-sub 0.106
CYP2c9-inh 0.021
CYP2c9-sub 0.728
CYP2d6-inh 0.079
CYP2d6-sub 0.659
CYP3a4-inh 0.073
CYP3a4-sub 0.063
CL 2.334
T12 0.245
hERG 0.061
Ames 0.703
ROA 0.031
SkinSen 0.07
Carcinogencity 0.763
EI 0.014
Respiratory 0.061
NR-Aromatase 0.909
Antiviral Yes
Prediction 0.887442