Chemoinformaics analysis of Bicyclo[3.1.1]hept-3-en-2-one


Molecular Weight 108.14 nRot 0
Heavy Atom Molecular Weight 100.076 nRig 9
Exact Molecular Weight 108.058 nRing 3
Solubility: LogS -1.475 nHRing 0
Solubility: LogP 0.84 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 17.8263
nHD 0 BPOL 8.89366
QED 0.455
Synth 3.981
Natural Product Likeliness 1.286
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.499
MDCK 0.0000367
BBB 0.996
PPB 0.553351
VDSS 0.558
FU 0.410956
CYP1A2-inh 0.511
CYP1A2-sub 0.311
CYP2c19-inh 0.295
CYP2c19-sub 0.784
CYP2c9-inh 0.053
CYP2c9-sub 0.12
CYP2d6-inh 0.013
CYP2d6-sub 0.368
CYP3a4-inh 0.067
CYP3a4-sub 0.295
CL 5.945
T12 0.664
hERG 0.017
Ames 0.08
ROA 0.52
SkinSen 0.815
Carcinogencity 0.887
EI 0.988
Respiratory 0.913
NR-Aromatase 0.009
Antiviral No
Prediction 0.944413