Chemoinformaics analysis of 4-Hydroxy-4-isopropyl-2-cyclohexene-1-one


Molecular Weight 154.209 nRot 1
Heavy Atom Molecular Weight 140.097 nRig 7
Exact Molecular Weight 154.099 nRing 1
Solubility: LogS -1.146 nHRing 0
Solubility: LogP 0.939 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 2 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 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 25.9691
nHD 1 BPOL 14.9129
QED 0.618
Synth 3.649
Natural Product Likeliness 2.937
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.317
MDCK 0.0000286
BBB 0.998
PPB 0.574353
VDSS 0.834
FU 0.499307
CYP1A2-inh 0.033
CYP1A2-sub 0.492
CYP2c19-inh 0.048
CYP2c19-sub 0.763
CYP2c9-inh 0.027
CYP2c9-sub 0.277
CYP2d6-inh 0.011
CYP2d6-sub 0.121
CYP3a4-inh 0.029
CYP3a4-sub 0.4
CL 9.739
T12 0.79
hERG 0.023
Ames 0.109
ROA 0.759
SkinSen 0.848
Carcinogencity 0.901
EI 0.939
Respiratory 0.886
NR-Aromatase 0.016
Antiviral No
Prediction 0.93884