Chemoinformaics analysis of 3-Methyl-2-Cyclopenten-1-One


Molecular Weight 96.129 nRot 0
Heavy Atom Molecular Weight 88.065 nRig 6
Exact Molecular Weight 96.0575 nRing 1
Solubility: LogS 0.054 nHRing 0
Solubility: LogP 0.427 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 16.1563
nHD 0 BPOL 8.89366
QED 0.444
Synth 2.664
Natural Product Likeliness 1.966
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.395
MDCK 0.0000301
BBB 0.988
PPB 0.63306
VDSS 0.666
FU 0.495516
CYP1A2-inh 0.411
CYP1A2-sub 0.822
CYP2c19-inh 0.245
CYP2c19-sub 0.846
CYP2c9-inh 0.034
CYP2c9-sub 0.85
CYP2d6-inh 0.017
CYP2d6-sub 0.854
CYP3a4-inh 0.011
CYP3a4-sub 0.278
CL 7.411
T12 0.89
hERG 0.013
Ames 0.029
ROA 0.153
SkinSen 0.926
Carcinogencity 0.862
EI 0.988
Respiratory 0.364
NR-Aromatase 0.01
Antiviral No
Prediction 0.948861