Chemoinformaics analysis of 1-Allyl-2,4-Dimethoxybenzene


Molecular Weight 178.231 nRot 4
Heavy Atom Molecular Weight 164.119 nRig 7
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -3.26 nHRing 0
Solubility: LogP 3.023 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 29.3091
nHD 0 BPOL 17.5169
QED 0.659
Synth 1.827
Natural Product Likeliness 0.158
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.366
MDCK 0.0000233
BBB 0.776
PPB 0.921856
VDSS 1.098
FU 0.0388062
CYP1A2-inh 0.972
CYP1A2-sub 0.958
CYP2c19-inh 0.917
CYP2c19-sub 0.878
CYP2c9-inh 0.239
CYP2c9-sub 0.894
CYP2d6-inh 0.819
CYP2d6-sub 0.944
CYP3a4-inh 0.54
CYP3a4-sub 0.458
CL 11.366
T12 0.653
hERG 0.038
Ames 0.115
ROA 0.031
SkinSen 0.793
Carcinogencity 0.749
EI 0.974
Respiratory 0.082
NR-Aromatase 0.016
Antiviral No
Prediction 0.704189