Chemoinformaics analysis of 3-Methylcyclopentane-1,2-dione


Molecular Weight 112.128 nRot 0
Heavy Atom Molecular Weight 104.064 nRig 7
Exact Molecular Weight 112.052 nRing 1
Solubility: LogS -1.454 nHRing 0
Solubility: LogP 0.519 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 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 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 16.9583
nHD 0 BPOL 9.76166
QED 0.429
Synth 3.201
Natural Product Likeliness 1.363
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0
HIA 0.006
CACO-2 -4.458
MDCK 0.0000321
BBB 0.989
PPB 0.613492
VDSS 0.344
FU 0.529758
CYP1A2-inh 0.319
CYP1A2-sub 0.64
CYP2c19-inh 0.089
CYP2c19-sub 0.556
CYP2c9-inh 0.015
CYP2c9-sub 0.374
CYP2d6-inh 0.011
CYP2d6-sub 0.528
CYP3a4-inh 0.013
CYP3a4-sub 0.276
CL 8.104
T12 0.7
hERG 0.016
Ames 0.628
ROA 0.373
SkinSen 0.46
Carcinogencity 0.215
EI 0.974
Respiratory 0.494
NR-Aromatase 0.019
Antiviral No
Prediction 0.941861