Chemoinformaics analysis of Cyclohexyl methyl ketone


Molecular Weight 126.199 nRot 1
Heavy Atom Molecular Weight 112.087 nRig 7
Exact Molecular Weight 126.104 nRing 1
Solubility: LogS -1.687 nHRing 0
Solubility: LogP 1.996 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 23.4971
nHD 0 BPOL 14.9129
QED 0.526
Synth 1.815
Natural Product Likeliness 0.218
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.382
MDCK 0.0000223
BBB 0.996
PPB 0.82852
VDSS 1.03
FU 0.169368
CYP1A2-inh 0.536
CYP1A2-sub 0.942
CYP2c19-inh 0.269
CYP2c19-sub 0.753
CYP2c9-inh 0.102
CYP2c9-sub 0.874
CYP2d6-inh 0.021
CYP2d6-sub 0.507
CYP3a4-inh 0.026
CYP3a4-sub 0.23
CL 9.406
T12 0.694
hERG 0.02
Ames 0.118
ROA 0.058
SkinSen 0.587
Carcinogencity 0.403
EI 0.99
Respiratory 0.377
NR-Aromatase 0.009
Antiviral No
Prediction 0.957439