Chemoinformaics analysis of Herbacetin 3,7,8-trimethyl ether


Molecular Weight 344.319 nRot 4
Heavy Atom Molecular Weight 328.191 nRig 18
Exact Molecular Weight 344.09 nRing 3
Solubility: LogS -3.788 nHRing 1
Solubility: LogP 2.872 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 46.3427
nHD 2 BPOL 23.8633
QED 0.751
Synth 2.396
Natural Product Likeliness 1.354
NR-PPAR-gamma 0.883
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.992
Pgp-sub 0.001
HIA 0.024
CACO-2 -4.743
MDCK 0.0000213
BBB 0.009
PPB 0.876835
VDSS 0.817
FU 0.136058
CYP1A2-inh 0.827
CYP1A2-sub 0.963
CYP2c19-inh 0.501
CYP2c19-sub 0.119
CYP2c9-inh 0.76
CYP2c9-sub 0.902
CYP2d6-inh 0.37
CYP2d6-sub 0.612
CYP3a4-inh 0.542
CYP3a4-sub 0.268
CL 7.063
T12 0.841
hERG 0.023
Ames 0.641
ROA 0.361
SkinSen 0.2
Carcinogencity 0.176
EI 0.681
Respiratory 0.132
NR-Aromatase 0.902
Antiviral Yes
Prediction 0.844931