Chemoinformaics analysis of Tetradecyl 13-methylpentadecanoate


Molecular Weight 452.808 nRot 26
Heavy Atom Molecular Weight 392.328 nRig 0
Exact Molecular Weight 452.459 nRing 0
Solubility: LogS -5.417 nHRing 0
Solubility: LogP 5.108 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 0.549
Synth 2.507
Natural Product Likeliness 0.468
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.399
Pgp-sub 0.001
HIA 0.124
CACO-2 -4.501
MDCK 0.0000119
BBB 0.764
PPB 0.956381
VDSS 2.381
FU 0.0964113
CYP1A2-inh 0.415
CYP1A2-sub 0.891
CYP2c19-inh 0.355
CYP2c19-sub 0.939
CYP2c9-inh 0.164
CYP2c9-sub 0.937
CYP2d6-inh 0.013
CYP2d6-sub 0.691
CYP3a4-inh 0.047
CYP3a4-sub 0.186
CL 7.726
T12 0.284
hERG 0.035
Ames 0.02
ROA 0.109
SkinSen 0.436
Carcinogencity 0.112
EI 0.967
Respiratory 0.583
NR-Aromatase 0.006
Antiviral No
Prediction 0.683429