Chemoinformaics analysis of 2,3,5-Trimethyl-2-cyclopentenone


Molecular Weight 124.183 nRot 0
Heavy Atom Molecular Weight 112.087 nRig 6
Exact Molecular Weight 124.089 nRing 1
Solubility: LogS -1.892 nHRing 0
Solubility: LogP 1.962 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 22.1635
nHD 0 BPOL 12.9065
QED 0.482
Synth 3.451
Natural Product Likeliness 1.522
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.007
HIA 0.006
CACO-2 -4.451
MDCK 0.0000298
BBB 0.545
PPB 0.745567
VDSS 1.323
FU 0.3645
CYP1A2-inh 0.691
CYP1A2-sub 0.833
CYP2c19-inh 0.31
CYP2c19-sub 0.892
CYP2c9-inh 0.037
CYP2c9-sub 0.451
CYP2d6-inh 0.243
CYP2d6-sub 0.585
CYP3a4-inh 0.027
CYP3a4-sub 0.396
CL 11.25
T12 0.689
hERG 0.009
Ames 0.02
ROA 0.271
SkinSen 0.163
Carcinogencity 0.182
EI 0.974
Respiratory 0.162
NR-Aromatase 0.009
Antiviral No
Prediction 0.950385