Chemoinformaics analysis of 2-Cyclohexylidenecyclohexanone


Molecular Weight 178.275 nRot 0
Heavy Atom Molecular Weight 160.131 nRig 14
Exact Molecular Weight 178.136 nRing 2
Solubility: LogS -3.834 nHRing 0
Solubility: LogP 3.597 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 32.8443
nHD 0 BPOL 18.9257
QED 0.52
Synth 2.461
Natural Product Likeliness 0.606
NR-PPAR-gamma 0.391
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.933
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.715
MDCK 0.0000214
BBB 0.646
PPB 0.920425
VDSS 0.887
FU 0.0271197
CYP1A2-inh 0.922
CYP1A2-sub 0.858
CYP2c19-inh 0.649
CYP2c19-sub 0.083
CYP2c9-inh 0.519
CYP2c9-sub 0.52
CYP2d6-inh 0.724
CYP2d6-sub 0.186
CYP3a4-inh 0.136
CYP3a4-sub 0.241
CL 2.888
T12 0.539
hERG 0.016
Ames 0.02
ROA 0.07
SkinSen 0.897
Carcinogencity 0.59
EI 0.804
Respiratory 0.663
NR-Aromatase 0.122
Antiviral No
Prediction 0.659208