Chemoinformaics analysis of 4-Isopropenylcyclohexanone


Molecular Weight 138.21 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 8
Exact Molecular Weight 138.104 nRing 1
Solubility: LogS -1.446 nHRing 0
Solubility: LogP 1.685 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 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 9 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 25.1671
nHD 0 BPOL 14.9129
QED 0.508
Synth 2.623
Natural Product Likeliness 1.582
NR-PPAR-gamma 0.128
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.017
Pgp-sub 0.007
HIA 0.004
CACO-2 -4.51
MDCK 0.0000225
BBB 0.992
PPB 0.480793
VDSS 0.952
FU 0.531862
CYP1A2-inh 0.072
CYP1A2-sub 0.781
CYP2c19-inh 0.055
CYP2c19-sub 0.618
CYP2c9-inh 0.023
CYP2c9-sub 0.745
CYP2d6-inh 0.01
CYP2d6-sub 0.898
CYP3a4-inh 0.012
CYP3a4-sub 0.256
CL 7.166
T12 0.829
hERG 0.027
Ames 0.057
ROA 0.032
SkinSen 0.134
Carcinogencity 0.277
EI 0.965
Respiratory 0.38
NR-Aromatase 0.01
Antiviral No
Prediction 0.951797