Chemoinformaics analysis of Bicyclo[3.1.1]heptan-3-one


Molecular Weight 110.156 nRot 0
Heavy Atom Molecular Weight 100.076 nRig 9
Exact Molecular Weight 110.073 nRing 3
Solubility: LogS -1.164 nHRing 0
Solubility: LogP 0.947 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 18 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 3
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 19.1599
nHD 0 BPOL 10.9001
QED 0.46
Synth 3.698
Natural Product Likeliness 1.004
NR-PPAR-gamma 0.24
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.006
HIA 0.004
CACO-2 -4.511
MDCK 0.0000324
BBB 0.989
PPB 0.39692
VDSS 0.922
FU 0.758024
CYP1A2-inh 0.26
CYP1A2-sub 0.358
CYP2c19-inh 0.263
CYP2c19-sub 0.407
CYP2c9-inh 0.118
CYP2c9-sub 0.694
CYP2d6-inh 0.027
CYP2d6-sub 0.329
CYP3a4-inh 0.179
CYP3a4-sub 0.213
CL 14.172
T12 0.738
hERG 0.009
Ames 0.015
ROA 0.015
SkinSen 0.061
Carcinogencity 0.147
EI 0.988
Respiratory 0.166
NR-Aromatase 0.008
Antiviral No
Prediction 0.947026