Chemoinformaics analysis of 1,5-Dimethylcyclopentene


Molecular Weight 96.173 nRot 0
Heavy Atom Molecular Weight 84.077 nRig 5
Exact Molecular Weight 96.0939 nRing 1
Solubility: LogS -3.304 nHRing 0
Solubility: LogP 3.28 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 19.6915
nHD 0 BPOL 12.0385
QED 0.406
Synth 3.421
Natural Product Likeliness 2.373
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.288
MDCK 0.0000229
BBB 0.936
PPB 0.926411
VDSS 3.5
FU 0.0802661
CYP1A2-inh 0.817
CYP1A2-sub 0.836
CYP2c19-inh 0.167
CYP2c19-sub 0.881
CYP2c9-inh 0.058
CYP2c9-sub 0.792
CYP2d6-inh 0.053
CYP2d6-sub 0.797
CYP3a4-inh 0.06
CYP3a4-sub 0.287
CL 13.599
T12 0.428
hERG 0.012
Ames 0.015
ROA 0.045
SkinSen 0.394
Carcinogencity 0.692
EI 0.992
Respiratory 0.197
NR-Aromatase 0.005
Antiviral No
Prediction 0.954874