Chemoinformaics analysis of Heptadecyl octadecanoate


Molecular Weight 522.943 nRot 32
Heavy Atom Molecular Weight 452.383 nRig 6
Exact Molecular Weight 522.538 nRing 0
Solubility: LogS -0.267 nHRing 0
Solubility: LogP 1.553 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 107 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 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 106.73
nHD 0 BPOL 72.8285
QED 0.586
Synth 2.419
Natural Product Likeliness -0.741
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.006
CACO-2 -4.576
MDCK 0.0000299
BBB 0.979
PPB 0.473973
VDSS 1.613
FU 0.576785
CYP1A2-inh 0.711
CYP1A2-sub 0.909
CYP2c19-inh 0.026
CYP2c19-sub 0.62
CYP2c9-inh 0.004
CYP2c9-sub 0.3
CYP2d6-inh 0.038
CYP2d6-sub 0.768
CYP3a4-inh 0.016
CYP3a4-sub 0.4
CL 7.102
T12 0.372
hERG 0.019
Ames 0.009
ROA 0.298
SkinSen 0.382
Carcinogencity 0.595
EI 0.98
Respiratory 0.821
NR-Aromatase 0.011
Antiviral No
Prediction 0.530806