Chemoinformaics analysis of 2,3,5-Triethyl-2-cyclopentene-1-one


Molecular Weight 166.264 nRot 3
Heavy Atom Molecular Weight 148.12 nRig 7
Exact Molecular Weight 166.136 nRing 1
Solubility: LogS -1.912 nHRing 0
Solubility: LogP 3.109 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 31.1743
nHD 0 BPOL 18.9257
QED 0.576
Synth 4.148
Natural Product Likeliness 1.387
NR-PPAR-gamma 0.28
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.246
MDCK 0.0000212
BBB 0.914
PPB 0.738904
VDSS 1.296
FU 0.186495
CYP1A2-inh 0.277
CYP1A2-sub 0.601
CYP2c19-inh 0.158
CYP2c19-sub 0.892
CYP2c9-inh 0.134
CYP2c9-sub 0.707
CYP2d6-inh 0.01
CYP2d6-sub 0.336
CYP3a4-inh 0.083
CYP3a4-sub 0.398
CL 12.858
T12 0.725
hERG 0.005
Ames 0.015
ROA 0.476
SkinSen 0.061
Carcinogencity 0.54
EI 0.716
Respiratory 0.875
NR-Aromatase 0.005
Antiviral No
Prediction 0.814432