Chemoinformaics analysis of 1-Ethyl-2-methylcyclopentene


Molecular Weight 110.2 nRot 1
Heavy Atom Molecular Weight 96.088 nRig 5
Exact Molecular Weight 110.11 nRing 1
Solubility: LogS -2.91 nHRing 0
Solubility: LogP 3.163 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 2.828
Natural Product Likeliness 0.868
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.355
MDCK 0.0000204
BBB 0.795
PPB 0.949496
VDSS 4.932
FU 0.0265805
CYP1A2-inh 0.922
CYP1A2-sub 0.675
CYP2c19-inh 0.269
CYP2c19-sub 0.482
CYP2c9-inh 0.193
CYP2c9-sub 0.748
CYP2d6-inh 0.071
CYP2d6-sub 0.401
CYP3a4-inh 0.033
CYP3a4-sub 0.207
CL 11.139
T12 0.514
hERG 0.021
Ames 0.005
ROA 0.03
SkinSen 0.398
Carcinogencity 0.463
EI 0.969
Respiratory 0.064
NR-Aromatase 0.007
Antiviral No
Prediction 0.955914