Chemoinformaics analysis of [(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] BUTANOATE


Molecular Weight 224.344 nRot 7
Heavy Atom Molecular Weight 200.152 nRig 1
Exact Molecular Weight 224.178 nRing 0
Solubility: LogS -6.748 nHRing 0
Solubility: LogP 7.639 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 40.987
nHD 0 BPOL 26.681
QED 0.271
Synth 1.82
Natural Product Likeliness 0.373
NR-PPAR-gamma 0.03
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.829
MDCK 0.000016
BBB 0.158
PPB 0.97865
VDSS 1.941
FU 0.0201912
CYP1A2-inh 0.422
CYP1A2-sub 0.185
CYP2c19-inh 0.456
CYP2c19-sub 0.062
CYP2c9-inh 0.143
CYP2c9-sub 0.883
CYP2d6-inh 0.142
CYP2d6-sub 0.041
CYP3a4-inh 0.248
CYP3a4-sub 0.062
CL 3.276
T12 0.145
hERG 0.285
Ames 0.006
ROA 0.018
SkinSen 0.956
Carcinogencity 0.054
EI 0.967
Respiratory 0.758
NR-Aromatase 0.139
Antiviral Yes
Prediction 0.789301