Chemoinformaics analysis of 1-Octyl decanoate A


Molecular Weight 452.808 nRot 27
Heavy Atom Molecular Weight 392.328 nRig 1
Exact Molecular Weight 452.459 nRing 0
Solubility: LogS -7.773 nHRing 0
Solubility: LogP 12.284 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 91.7116
nHD 0 BPOL 62.7964
QED 0.091
Synth 1.878
Natural Product Likeliness 0.122
NR-PPAR-gamma 0.045
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -5.192
MDCK 0.00000439
BBB 0.005
PPB 0.987063
VDSS 3.904
FU 0.00942236
CYP1A2-inh 0.046
CYP1A2-sub 0.131
CYP2c19-inh 0.127
CYP2c19-sub 0.046
CYP2c9-inh 0.031
CYP2c9-sub 0.962
CYP2d6-inh 0.09
CYP2d6-sub 0.012
CYP3a4-inh 0.196
CYP3a4-sub 0.018
CL 4.822
T12 0.027
hERG 0.602
Ames 0.004
ROA 0.012
SkinSen 0.978
Carcinogencity 0.025
EI 0.918
Respiratory 0.628
NR-Aromatase 0.086
Antiviral No
Prediction 0.514448