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


Molecular Weight 224.344 nRot 6
Heavy Atom Molecular Weight 200.152 nRig 1
Exact Molecular Weight 224.178 nRing 0
Solubility: LogS -1.862 nHRing 0
Solubility: LogP 2.379 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 0.578
Synth 1.459
Natural Product Likeliness 0.771
NR-PPAR-gamma 0.771
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.746
MDCK 0.0000277
BBB 0.874
PPB 0.833334
VDSS 0.242
FU 0.239482
CYP1A2-inh 0.047
CYP1A2-sub 0.51
CYP2c19-inh 0.022
CYP2c19-sub 0.577
CYP2c9-inh 0.02
CYP2c9-sub 0.957
CYP2d6-inh 0.011
CYP2d6-sub 0.193
CYP3a4-inh 0.006
CYP3a4-sub 0.043
CL 4.774
T12 0.797
hERG 0.013
Ames 0.007
ROA 0.122
SkinSen 0.236
Carcinogencity 0.23
EI 0.99
Respiratory 0.167
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.798472