Chemoinformaics analysis of 2,3,5,5-TETRAMETHYL-4-METHYLENE-2-CYCLOPENTEN-1-ONE


Molecular Weight 138.21 nRot 0
Heavy Atom Molecular Weight 124.098 nRig 6
Exact Molecular Weight 138.104 nRing 1
Solubility: LogS -2.229 nHRing 0
Solubility: LogP 2.424 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 25.1671
nHD 0 BPOL 14.9129
QED 0.502
Synth 3.051
Natural Product Likeliness 1.572
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.251
Pgp-sub 0.005
HIA 0.009
CACO-2 -4.57
MDCK 0.0000287
BBB 0.173
PPB 0.670879
VDSS 1.371
FU 0.541664
CYP1A2-inh 0.473
CYP1A2-sub 0.872
CYP2c19-inh 0.462
CYP2c19-sub 0.901
CYP2c9-inh 0.088
CYP2c9-sub 0.708
CYP2d6-inh 0.191
CYP2d6-sub 0.632
CYP3a4-inh 0.016
CYP3a4-sub 0.351
CL 5.49
T12 0.476
hERG 0.009
Ames 0.009
ROA 0.131
SkinSen 0.192
Carcinogencity 0.06
EI 0.827
Respiratory 0.352
NR-Aromatase 0.019
Antiviral No
Prediction 0.943615