Chemoinformaics analysis of ETHYL 4-BROMO-3-PHENYLBUT-2-ENOATE


Molecular Weight 269.138 nRot 4
Heavy Atom Molecular Weight 256.034 nRig 8
Exact Molecular Weight 268.01 nRing 1
Solubility: LogS -3.617 nHRing 0
Solubility: LogP 3.446 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 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 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 33.3623
nHD 0 BPOL 17.0257
QED 0.477
Synth 2.258
Natural Product Likeliness -0.015
NR-PPAR-gamma 0.174
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.186
Pgp-sub 0
HIA 0.003
CACO-2 -4.238
MDCK 0.0000399
BBB 0.903
PPB 0.914123
VDSS 1.971
FU 0.104477
CYP1A2-inh 0.991
CYP1A2-sub 0.577
CYP2c19-inh 0.965
CYP2c19-sub 0.09
CYP2c9-inh 0.93
CYP2c9-sub 0.278
CYP2d6-inh 0.407
CYP2d6-sub 0.118
CYP3a4-inh 0.391
CYP3a4-sub 0.25
CL 3.105
T12 0.749
hERG 0.069
Ames 0.523
ROA 0.205
SkinSen 0.964
Carcinogencity 0.343
EI 0.981
Respiratory 0.96
NR-Aromatase 0.035
Antiviral No
Prediction 0.643911