Chemoinformaics analysis of 1-Ethyl-2-methylcyclopentane


Molecular Weight 112.216 nRot 1
Heavy Atom Molecular Weight 96.088 nRig 1
Exact Molecular Weight 112.125 nRing 1
Solubility: LogS -7.957 nHRing 0
Solubility: LogP 13.992 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 8 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 24.0287
nHD 0 BPOL 16.0513
QED 0.069
Synth 1.838
Natural Product Likeliness 0.134
NR-PPAR-gamma 0.056
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.361
MDCK 0.00000172
BBB 0.003
PPB 1.00232
VDSS 5.074
FU 0.00620638
CYP1A2-inh 0.025
CYP1A2-sub 0.119
CYP2c19-inh 0.089
CYP2c19-sub 0.047
CYP2c9-inh 0.014
CYP2c9-sub 0.981
CYP2d6-inh 0.03
CYP2d6-sub 0.008
CYP3a4-inh 0.144
CYP3a4-sub 0.009
CL 4.423
T12 0.011
hERG 0.869
Ames 0.008
ROA 0.006
SkinSen 0.985
Carcinogencity 0.014
EI 0.891
Respiratory 0.505
NR-Aromatase 0.04
Antiviral No
Prediction 0.954681