Chemoinformaics analysis of 1-(1,3-Dimethyl-3-cyclohexen-1-yl)ethanone


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.649 nHRing 0
Solubility: LogP 2.385 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 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 16 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 28.1707
nHD 0 BPOL 16.9193
QED 0.528
Synth 3.537
Natural Product Likeliness 2.095
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.429
MDCK 0.000022
BBB 0.358
PPB 0.862246
VDSS 1.082
FU 0.223074
CYP1A2-inh 0.13
CYP1A2-sub 0.753
CYP2c19-inh 0.216
CYP2c19-sub 0.907
CYP2c9-inh 0.046
CYP2c9-sub 0.746
CYP2d6-inh 0.015
CYP2d6-sub 0.271
CYP3a4-inh 0.048
CYP3a4-sub 0.251
CL 12.98
T12 0.809
hERG 0.008
Ames 0.007
ROA 0.054
SkinSen 0.153
Carcinogencity 0.868
EI 0.903
Respiratory 0.073
NR-Aromatase 0.019
Antiviral No
Prediction 0.91813