Chemoinformaics analysis of 2-Phenyl-2-butenal


Molecular Weight 146.189 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 146.073 nRing 1
Solubility: LogS -1.462 nHRing 0
Solubility: LogP 0.996 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 24.1699
nHD 0 BPOL 10.9001
QED 0.632
Synth 2.12
Natural Product Likeliness 1.007
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.019
CACO-2 -5.466
MDCK 0.00000706
BBB 0.294
PPB 0.512059
VDSS 0.424
FU 0.375737
CYP1A2-inh 0.059
CYP1A2-sub 0.493
CYP2c19-inh 0.029
CYP2c19-sub 0.047
CYP2c9-inh 0.097
CYP2c9-sub 0.104
CYP2d6-inh 0.016
CYP2d6-sub 0.127
CYP3a4-inh 0.064
CYP3a4-sub 0.037
CL 7.587
T12 0.944
hERG 0.03
Ames 0.023
ROA 0.02
SkinSen 0.295
Carcinogencity 0.03
EI 0.973
Respiratory 0.196
NR-Aromatase 0.004
Antiviral No
Prediction 0.88996