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


Molecular Weight 266.425 nRot 10
Heavy Atom Molecular Weight 236.185 nRig 10
Exact Molecular Weight 266.225 nRing 0
Solubility: LogS -0.553 nHRing 0
Solubility: LogP -0.042 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 49.9978
nHD 0 BPOL 32.7002
QED 0.604
Synth 4.328
Natural Product Likeliness 1.377
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.096
HIA 0.258
CACO-2 -4.929
MDCK 0.000461597
BBB 0.38
PPB 0.151091
VDSS 1.375
FU 0.866188
CYP1A2-inh 0.021
CYP1A2-sub 0.098
CYP2c19-inh 0.021
CYP2c19-sub 0.916
CYP2c9-inh 0.002
CYP2c9-sub 0.133
CYP2d6-inh 0.06
CYP2d6-sub 0.854
CYP3a4-inh 0.002
CYP3a4-sub 0.625
CL 9.617
T12 0.752
hERG 0.042
Ames 0.018
ROA 0.15
SkinSen 0.132
Carcinogencity 0.089
EI 0.02
Respiratory 0.889
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.687355