Chemoinformaics analysis of trans-3-Hexenyl acetate


Molecular Weight 142.198 nRot 4
Heavy Atom Molecular Weight 128.086 nRig 0
Exact Molecular Weight 142.099 nRing 0
Solubility: LogS -7.084 nHRing 0
Solubility: LogP 8.415 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 0.315
Synth 1.095
Natural Product Likeliness 0.153
NR-PPAR-gamma 0.095
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.767
MDCK 0.00000864
BBB 0.112
PPB 0.983069
VDSS 3.848
FU 0.0158365
CYP1A2-inh 0.307
CYP1A2-sub 0.192
CYP2c19-inh 0.393
CYP2c19-sub 0.075
CYP2c9-inh 0.108
CYP2c9-sub 0.946
CYP2d6-inh 0.247
CYP2d6-sub 0.059
CYP3a4-inh 0.194
CYP3a4-sub 0.047
CL 4.564
T12 0.069
hERG 0.233
Ames 0.007
ROA 0.035
SkinSen 0.951
Carcinogencity 0.036
EI 0.939
Respiratory 0.51
NR-Aromatase 0.036
Antiviral No
Prediction 0.950314