Chemoinformaics analysis of 1-Ethyl-5-methylcyclopentene


Molecular Weight 110.2 nRot 1
Heavy Atom Molecular Weight 96.088 nRig 5
Exact Molecular Weight 110.11 nRing 1
Solubility: LogS -3.619 nHRing 0
Solubility: LogP 3.64 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 0 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 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 22.6951
nHD 0 BPOL 14.0449
QED 0.455
Synth 3.564
Natural Product Likeliness 2.306
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.251
MDCK 0.0000231
BBB 0.941
PPB 0.925623
VDSS 3.489
FU 0.0705225
CYP1A2-inh 0.837
CYP1A2-sub 0.861
CYP2c19-inh 0.161
CYP2c19-sub 0.859
CYP2c9-inh 0.096
CYP2c9-sub 0.692
CYP2d6-inh 0.274
CYP2d6-sub 0.744
CYP3a4-inh 0.084
CYP3a4-sub 0.316
CL 9.699
T12 0.399
hERG 0.006
Ames 0.009
ROA 0.031
SkinSen 0.1
Carcinogencity 0.926
EI 0.947
Respiratory 0.423
NR-Aromatase 0.006
Antiviral No
Prediction 0.955914