Chemoinformaics analysis of 4-METHYL-1-PROPAN-2-YLBICYCLO[3.1.0]HEXAN-2-ONE


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.631 nHRing 0
Solubility: LogP 2.141 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 28.1707
nHD 0 BPOL 16.9193
QED 0.563
Synth 4.43
Natural Product Likeliness 1.681
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.485
MDCK 0.0000289
BBB 0.979
PPB 0.631784
VDSS 1.069
FU 0.435393
CYP1A2-inh 0.145
CYP1A2-sub 0.744
CYP2c19-inh 0.21
CYP2c19-sub 0.947
CYP2c9-inh 0.106
CYP2c9-sub 0.721
CYP2d6-inh 0.008
CYP2d6-sub 0.608
CYP3a4-inh 0.062
CYP3a4-sub 0.344
CL 16.616
T12 0.635
hERG 0.012
Ames 0.054
ROA 0.108
SkinSen 0.097
Carcinogencity 0.452
EI 0.764
Respiratory 0.574
NR-Aromatase 0.006
Antiviral No
Prediction 0.935574