Chemoinformaics analysis of 6,6-Dimethylbicyclo[3.1.1]heptan-2-one


Molecular Weight 138.21 nRot 0
Heavy Atom Molecular Weight 124.098 nRig 24
Exact Molecular Weight 138.104 nRing 3
Solubility: LogS -3.372 nHRing 0
Solubility: LogP 4.363 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 3
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 0.171
Synth 4.268
Natural Product Likeliness 2.075
NR-PPAR-gamma 0.889
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.097
Pgp-sub 0.043
HIA 0.17
CACO-2 -6.199
MDCK 0.00000731
BBB 0.002
PPB 0.962487
VDSS 0.382
FU 0.0322295
CYP1A2-inh 0.043
CYP1A2-sub 0.875
CYP2c19-inh 0.035
CYP2c19-sub 0.059
CYP2c9-inh 0.619
CYP2c9-sub 0.688
CYP2d6-inh 0.022
CYP2d6-sub 0.207
CYP3a4-inh 0.099
CYP3a4-sub 0.688
CL 10.353
T12 0.616
hERG 0.054
Ames 0.086
ROA 0.207
SkinSen 0.958
Carcinogencity 0.023
EI 0.901
Respiratory 0.035
NR-Aromatase 0.775
Antiviral No
Prediction 0.943122