Chemoinformaics analysis of 1-METHOXY-4-[(E)-2-(4-METHOXYPHENYL)ETHENYL]BENZENE


Molecular Weight 240.302 nRot 4
Heavy Atom Molecular Weight 224.174 nRig 13
Exact Molecular Weight 240.115 nRing 2
Solubility: LogS -4.951 nHRing 0
Solubility: LogP 4.368 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
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 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 38.9927
nHD 0 BPOL 19.5233
QED 0.755
Synth 1.486
Natural Product Likeliness 0.028
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.729
MDCK 0.0000167
BBB 0.295
PPB 0.985798
VDSS 0.958
FU 0.0158995
CYP1A2-inh 0.894
CYP1A2-sub 0.966
CYP2c19-inh 0.392
CYP2c19-sub 0.644
CYP2c9-inh 0.309
CYP2c9-sub 0.937
CYP2d6-inh 0.319
CYP2d6-sub 0.951
CYP3a4-inh 0.56
CYP3a4-sub 0.81
CL 10.053
T12 0.281
hERG 0.926
Ames 0.908
ROA 0.041
SkinSen 0.968
Carcinogencity 0.478
EI 0.963
Respiratory 0.074
NR-Aromatase 0.178
Antiviral No
Prediction 0.744655