Chemoinformaics analysis of ETHYL N-(O-ANISYL)FORMIMIDATE


Molecular Weight 179.219 nRot 4
Heavy Atom Molecular Weight 166.115 nRig 7
Exact Molecular Weight 179.095 nRing 1
Solubility: LogS -1.038 nHRing 0
Solubility: LogP 2.452 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 28.0723
nHD 0 BPOL 17.6537
QED 0.525
Synth 2.404
Natural Product Likeliness -0.689
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.625
MDCK 0.0000284
BBB 0.266
PPB 0.174527
VDSS 4.343
FU 0.63003
CYP1A2-inh 0.983
CYP1A2-sub 0.929
CYP2c19-inh 0.531
CYP2c19-sub 0.897
CYP2c9-inh 0.076
CYP2c9-sub 0.792
CYP2d6-inh 0.707
CYP2d6-sub 0.914
CYP3a4-inh 0.509
CYP3a4-sub 0.659
CL 7.192
T12 0.589
hERG 0.01
Ames 0.97
ROA 0.041
SkinSen 0.194
Carcinogencity 0.971
EI 0.873
Respiratory 0.061
NR-Aromatase 0.018
Antiviral No
Prediction 0.867821