Chemoinformaics analysis of (5E)-2,6-DIMETHYLOCTA-5,7-DIEN-2-OL


Molecular Weight 154.253 nRot 4
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 154.136 nRing 0
Solubility: LogS -2.941 nHRing 0
Solubility: LogP 1.958 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 1 No. of Arom Bond 0
nHA 1 APOL 29.5043
nHD 1 BPOL 18.0577
QED 0.728
Synth 1.622
Natural Product Likeliness 0.075
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.437
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.512
MDCK 0.0000344
BBB 0.94
PPB 0.423142
VDSS 0.555
FU 0.235233
CYP1A2-inh 0.903
CYP1A2-sub 0.964
CYP2c19-inh 0.36
CYP2c19-sub 0.9
CYP2c9-inh 0.061
CYP2c9-sub 0.811
CYP2d6-inh 0.016
CYP2d6-sub 0.865
CYP3a4-inh 0.082
CYP3a4-sub 0.413
CL 9.199
T12 0.913
hERG 0.067
Ames 0.025
ROA 0.017
SkinSen 0.291
Carcinogencity 0.03
EI 0.876
Respiratory 0.052
NR-Aromatase 0.496
Antiviral No
Prediction 0.94798