Chemoinformaics analysis of 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene


Molecular Weight 192.258 nRot 4
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 192.115 nRing 1
Solubility: LogS -3.348 nHRing 0
Solubility: LogP 2.873 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 32.3127
nHD 0 BPOL 19.5233
QED 0.729
Synth 1.818
Natural Product Likeliness 0.055
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.117
Pgp-sub 0.654
HIA 0.003
CACO-2 -4.334
MDCK 0.000022
BBB 0.59
PPB 0.9524
VDSS 2.152
FU 0.0434526
CYP1A2-inh 0.981
CYP1A2-sub 0.946
CYP2c19-inh 0.752
CYP2c19-sub 0.828
CYP2c9-inh 0.224
CYP2c9-sub 0.117
CYP2d6-inh 0.125
CYP2d6-sub 0.602
CYP3a4-inh 0.315
CYP3a4-sub 0.62
CL 10.339
T12 0.695
hERG 0.036
Ames 0.019
ROA 0.007
SkinSen 0.095
Carcinogencity 0.553
EI 0.89
Respiratory 0.032
NR-Aromatase 0.011
Antiviral No
Prediction 0.654928