Chemoinformaics analysis of 3-ETHENYL-2,5-DIMETHYLHEXA-1,4-DIENE


Molecular Weight 136.238 nRot 3
Heavy Atom Molecular Weight 120.11 nRig 16
Exact Molecular Weight 136.125 nRing 0
Solubility: LogS -2.032 nHRing 0
Solubility: LogP 1.024 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 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 10 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 27.3687
nHD 0 BPOL 16.0513
QED 0.635
Synth 2.281
Natural Product Likeliness 0.55
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.564
MDCK 0.0000238
BBB 0.982
PPB 0.599886
VDSS 1.808
FU 0.39898
CYP1A2-inh 0.949
CYP1A2-sub 0.731
CYP2c19-inh 0.423
CYP2c19-sub 0.79
CYP2c9-inh 0.037
CYP2c9-sub 0.808
CYP2d6-inh 0.775
CYP2d6-sub 0.871
CYP3a4-inh 0.552
CYP3a4-sub 0.217
CL 7.076
T12 0.697
hERG 0.029
Ames 0.02
ROA 0.015
SkinSen 0.147
Carcinogencity 0.955
EI 0.249
Respiratory 0.032
NR-Aromatase 0.03
Antiviral No
Prediction 0.945956