Chemoinformaics analysis of 3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one


Molecular Weight 208.301 nRot 3
Heavy Atom Molecular Weight 188.141 nRig 8
Exact Molecular Weight 208.146 nRing 1
Solubility: LogS -2.216 nHRing 0
Solubility: LogP 2.023 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 36.6499
nHD 0 BPOL 21.8001
QED 0.668
Synth 3.076
Natural Product Likeliness 1.297
NR-PPAR-gamma 0.912
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.528
Pgp-sub 0.132
HIA 0.006
CACO-2 -4.754
MDCK 0.0000215
BBB 0.959
PPB 0.647048
VDSS 1.338
FU 0.257454
CYP1A2-inh 0.046
CYP1A2-sub 0.387
CYP2c19-inh 0.226
CYP2c19-sub 0.793
CYP2c9-inh 0.111
CYP2c9-sub 0.888
CYP2d6-inh 0.008
CYP2d6-sub 0.844
CYP3a4-inh 0.021
CYP3a4-sub 0.234
CL 7.442
T12 0.853
hERG 0.005
Ames 0.033
ROA 0.03
SkinSen 0.689
Carcinogencity 0.046
EI 0.969
Respiratory 0.681
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.649469