Chemoinformaics analysis of 2,2,3-Trimethylcyclopent-3-enecarboxylic acid


Molecular Weight 154.209 nRot 1
Heavy Atom Molecular Weight 140.097 nRig 6
Exact Molecular Weight 154.099 nRing 1
Solubility: LogS -2.583 nHRing 0
Solubility: LogP 2.692 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 25.9691
nHD 1 BPOL 14.9129
QED 0.587
Synth 3.46
Natural Product Likeliness 1.872
NR-PPAR-gamma 0.063
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.928
MDCK 0.0000519
BBB 0.938
PPB 0.805334
VDSS 0.516
FU 0.251738
CYP1A2-inh 0.023
CYP1A2-sub 0.113
CYP2c19-inh 0.017
CYP2c19-sub 0.442
CYP2c9-inh 0.01
CYP2c9-sub 0.904
CYP2d6-inh 0.01
CYP2d6-sub 0.251
CYP3a4-inh 0.009
CYP3a4-sub 0.062
CL 5.752
T12 0.631
hERG 0.002
Ames 0.006
ROA 0.053
SkinSen 0.127
Carcinogencity 0.438
EI 0.988
Respiratory 0.472
NR-Aromatase 0.005
Antiviral No
Prediction 0.94184