Chemoinformaics analysis of CIS-3-HEXEN-1-YL-ACETATE


Molecular Weight 142.198 nRot 4
Heavy Atom Molecular Weight 128.086 nRig 2
Exact Molecular Weight 142.099 nRing 0
Solubility: LogS -1.83 nHRing 0
Solubility: LogP 2.41 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 2 APOL 24.2991
nHD 0 BPOL 16.6489
QED 0.34
Synth 2.404
Natural Product Likeliness 1.788
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.003
CACO-2 -4.182
MDCK 0.000038
BBB 0.98
PPB 0.271205
VDSS 0.9
FU 0.691325
CYP1A2-inh 0.889
CYP1A2-sub 0.127
CYP2c19-inh 0.218
CYP2c19-sub 0.499
CYP2c9-inh 0.034
CYP2c9-sub 0.613
CYP2d6-inh 0.029
CYP2d6-sub 0.28
CYP3a4-inh 0.054
CYP3a4-sub 0.234
CL 7.795
T12 0.784
hERG 0.025
Ames 0.054
ROA 0.011
SkinSen 0.914
Carcinogencity 0.748
EI 0.993
Respiratory 0.056
NR-Aromatase 0.006
Antiviral No
Prediction 0.950314