Chemoinformaics analysis of 6-Methylenebicyclo[3.2.0]hept-3-en-2-one


Molecular Weight 120.151 nRot 0
Heavy Atom Molecular Weight 112.087 nRig 9
Exact Molecular Weight 120.058 nRing 2
Solubility: LogS -1.918 nHRing 0
Solubility: LogP 1.398 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 19.4963
nHD 0 BPOL 8.89366
QED 0.473
Synth 4.122
Natural Product Likeliness 1.613
NR-PPAR-gamma 0.895
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.004
HIA 0.011
CACO-2 -4.474
MDCK 0.0000303
BBB 0.991
PPB 0.678465
VDSS 0.787
FU 0.242603
CYP1A2-inh 0.367
CYP1A2-sub 0.348
CYP2c19-inh 0.145
CYP2c19-sub 0.889
CYP2c9-inh 0.023
CYP2c9-sub 0.226
CYP2d6-inh 0.013
CYP2d6-sub 0.444
CYP3a4-inh 0.033
CYP3a4-sub 0.504
CL 8.771
T12 0.695
hERG 0.007
Ames 0.379
ROA 0.457
SkinSen 0.785
Carcinogencity 0.833
EI 0.93
Respiratory 0.955
NR-Aromatase 0.626
Antiviral No
Prediction 0.931191