Chemoinformaics analysis of Glutaric acid, 2,4-dichlorobenzyl hexadecyl ester


Molecular Weight 515.562 nRot 21
Heavy Atom Molecular Weight 471.21 nRig 8
Exact Molecular Weight 514.262 nRing 1
Solubility: LogS -7.338 nHRing 0
Solubility: LogP 9.249 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 83.6669
nHD 0 BPOL 50.3691
QED 0.121
Synth 2.28
Natural Product Likeliness -0.349
NR-PPAR-gamma 0.069
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.07
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.952
MDCK 0.00000943
BBB 0.027
PPB 0.981463
VDSS 2.575
FU 0.00900101
CYP1A2-inh 0.185
CYP1A2-sub 0.152
CYP2c19-inh 0.458
CYP2c19-sub 0.044
CYP2c9-inh 0.147
CYP2c9-sub 0.905
CYP2d6-inh 0.383
CYP2d6-sub 0.033
CYP3a4-inh 0.385
CYP3a4-sub 0.101
CL 6.403
T12 0.174
hERG 0.386
Ames 0.014
ROA 0.78
SkinSen 0.961
Carcinogencity 0.075
EI 0.157
Respiratory 0.151
NR-Aromatase 0.213
Antiviral Yes
Prediction 0.752222