Chemoinformaics analysis of allyltetramethoxybenzene


Molecular Weight 238.283 nRot 6
Heavy Atom Molecular Weight 220.139 nRig 7
Exact Molecular Weight 238.121 nRing 1
Solubility: LogS -2.542 nHRing 0
Solubility: LogP 2.323 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 36.9203
nHD 0 BPOL 25.0017
QED 0.713
Synth 2.178
Natural Product Likeliness 0.597
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.099
Pgp-sub 0
HIA 0.004
CACO-2 -4.482
MDCK 0.0000194
BBB 0.544
PPB 0.806435
VDSS 0.846
FU 0.128217
CYP1A2-inh 0.775
CYP1A2-sub 0.973
CYP2c19-inh 0.481
CYP2c19-sub 0.923
CYP2c9-inh 0.047
CYP2c9-sub 0.87
CYP2d6-inh 0.035
CYP2d6-sub 0.916
CYP3a4-inh 0.269
CYP3a4-sub 0.706
CL 7.686
T12 0.717
hERG 0.091
Ames 0.06
ROA 0.097
SkinSen 0.874
Carcinogencity 0.391
EI 0.731
Respiratory 0.051
NR-Aromatase 0.593
Antiviral Yes
Prediction 0.752588