Chemoinformaics analysis of 7-O-METHYLTECTORIGENIN


Molecular Weight 314.293 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -3.496 nHRing 1
Solubility: LogP 2.617 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 42.5371
nHD 2 BPOL 20.1209
QED 0.772
Synth 2.325
Natural Product Likeliness 1.256
NR-PPAR-gamma 0.946
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.419
HIA 0.011
CACO-2 -4.751
MDCK 0.000017
BBB 0.014
PPB 0.948456
VDSS 0.505
FU 0.0745873
CYP1A2-inh 0.869
CYP1A2-sub 0.931
CYP2c19-inh 0.733
CYP2c19-sub 0.066
CYP2c9-inh 0.81
CYP2c9-sub 0.893
CYP2d6-inh 0.64
CYP2d6-sub 0.734
CYP3a4-inh 0.522
CYP3a4-sub 0.206
CL 4.835
T12 0.837
hERG 0.096
Ames 0.11
ROA 0.428
SkinSen 0.783
Carcinogencity 0.227
EI 0.81
Respiratory 0.078
NR-Aromatase 0.7
Antiviral Yes
Prediction 0.778101