Chemoinformaics analysis of Cyclohexene, 4-propyl-


Molecular Weight 124.227 nRot 2
Heavy Atom Molecular Weight 108.099 nRig 6
Exact Molecular Weight 124.125 nRing 1
Solubility: LogS -3.976 nHRing 0
Solubility: LogP 4.158 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 0 No. of Arom Bond 0
nHA 0 APOL 25.6987
nHD 0 BPOL 16.0513
QED 0.496
Synth 2.893
Natural Product Likeliness 0.727
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.003
CACO-2 -4.294
MDCK 0.0000251
BBB 0.859
PPB 0.947972
VDSS 2.826
FU 0.0740083
CYP1A2-inh 0.942
CYP1A2-sub 0.512
CYP2c19-inh 0.373
CYP2c19-sub 0.543
CYP2c9-inh 0.167
CYP2c9-sub 0.817
CYP2d6-inh 0.093
CYP2d6-sub 0.739
CYP3a4-inh 0.124
CYP3a4-sub 0.126
CL 10.495
T12 0.358
hERG 0.025
Ames 0.012
ROA 0.011
SkinSen 0.948
Carcinogencity 0.553
EI 0.992
Respiratory 0.197
NR-Aromatase 0.008
Antiviral No
Prediction 0.934238