Chemoinformaics analysis of 2,5-Cyclohexadien-1-one, 4-ethyl-3,4-dimethyl-


Molecular Weight 150.221 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 23
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -9.587 nHRing 0
Solubility: LogP 19.482 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.8371
nHD 0 BPOL 14.9129
QED 0.035
Synth 4.921
Natural Product Likeliness 0.766
NR-PPAR-gamma 0.809
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.458
HIA 0.062
CACO-2 -5.582
MDCK 0.00000108
BBB 0.001
PPB 1.15892
VDSS 10.248
FU 0.00163024
CYP1A2-inh 0.003
CYP1A2-sub 0.16
CYP2c19-inh 0.032
CYP2c19-sub 0.76
CYP2c9-inh 0.001
CYP2c9-sub 0.961
CYP2d6-inh 0.332
CYP2d6-sub 0.966
CYP3a4-inh 0.163
CYP3a4-sub 0.82
CL 1.363
T12 0.001
hERG 0.838
Ames 0.122
ROA 0.093
SkinSen 0.996
Carcinogencity 0.013
EI 0.005
Respiratory 0.181
NR-Aromatase 0.98
Antiviral No
Prediction 0.923282