Chemoinformaics analysis of HEXADECYL HEXADECANOATE


Molecular Weight 480.862 nRot 29
Heavy Atom Molecular Weight 416.35 nRig 1
Exact Molecular Weight 480.491 nRing 0
Solubility: LogS -3.055 nHRing 0
Solubility: LogP 3.155 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 98 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 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 97.7188
nHD 0 BPOL 66.8092
QED 0.574
Synth 1.874
Natural Product Likeliness 0.276
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.02
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.233
MDCK 0.0000328
BBB 0.893
PPB 0.798398
VDSS 0.653
FU 0.210126
CYP1A2-inh 0.968
CYP1A2-sub 0.346
CYP2c19-inh 0.674
CYP2c19-sub 0.743
CYP2c9-inh 0.575
CYP2c9-sub 0.891
CYP2d6-inh 0.012
CYP2d6-sub 0.133
CYP3a4-inh 0.057
CYP3a4-sub 0.234
CL 12.477
T12 0.801
hERG 0.033
Ames 0.007
ROA 0.056
SkinSen 0.737
Carcinogencity 0.311
EI 0.987
Respiratory 0.12
NR-Aromatase 0.005
Antiviral No
Prediction 0.542149