Chemoinformaics analysis of Ethanone, 1-(2-methyl-1-cyclopenten-1-yl)-


Molecular Weight 124.183 nRot 1
Heavy Atom Molecular Weight 112.087 nRig 6
Exact Molecular Weight 124.089 nRing 1
Solubility: LogS -1.741 nHRing 0
Solubility: LogP 1.75 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 21 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 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 22.1635
nHD 0 BPOL 12.9065
QED 0.523
Synth 2.602
Natural Product Likeliness 0.59
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.044
Pgp-sub 0.003
HIA 0.007
CACO-2 -4.46
MDCK 0.0000266
BBB 0.349
PPB 0.815112
VDSS 0.746
FU 0.354436
CYP1A2-inh 0.908
CYP1A2-sub 0.942
CYP2c19-inh 0.59
CYP2c19-sub 0.716
CYP2c9-inh 0.159
CYP2c9-sub 0.579
CYP2d6-inh 0.603
CYP2d6-sub 0.377
CYP3a4-inh 0.018
CYP3a4-sub 0.407
CL 5.758
T12 0.787
hERG 0.011
Ames 0.021
ROA 0.335
SkinSen 0.57
Carcinogencity 0.653
EI 0.98
Respiratory 0.757
NR-Aromatase 0.018
Antiviral No
Prediction 0.949385