Chemoinformaics analysis of 7,7-DIMETHYLBICYCLO[2.2.1]HEPTAN-2-ONE


Molecular Weight 138.21 nRot 0
Heavy Atom Molecular Weight 124.098 nRig 29
Exact Molecular Weight 138.104 nRing 2
Solubility: LogS -1.695 nHRing 0
Solubility: LogP -2.125 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 2
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 25.1671
nHD 0 BPOL 14.9129
QED 0.146
Synth 5.198
Natural Product Likeliness 2.095
NR-PPAR-gamma 0.884
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.889
HIA 0.994
CACO-2 -6.576
MDCK 0.0000829
BBB 0.279
PPB 0.729942
VDSS 0.293
FU 0.281696
CYP1A2-inh 0.001
CYP1A2-sub 0.012
CYP2c19-inh 0.006
CYP2c19-sub 0.051
CYP2c9-inh 0
CYP2c9-sub 0.259
CYP2d6-inh 0
CYP2d6-sub 0.149
CYP3a4-inh 0.007
CYP3a4-sub 0.009
CL 0.646
T12 0.58
hERG 0.021
Ames 0.163
ROA 0.069
SkinSen 0.166
Carcinogencity 0.027
EI 0.005
Respiratory 0.015
NR-Aromatase 0.85
Antiviral No
Prediction 0.93594