Chemoinformaics analysis of Pentadecyl 2-bromoacetate


Molecular Weight 349.353 nRot 15
Heavy Atom Molecular Weight 316.089 nRig 2
Exact Molecular Weight 348.166 nRing 0
Solubility: LogS -2.925 nHRing 0
Solubility: LogP 2.926 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 55.0482
nHD 0 BPOL 37.0898
QED 0.335
Synth 2.152
Natural Product Likeliness 0.812
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.366
MDCK 0.0000332
BBB 0.996
PPB 0.779707
VDSS 0.764
FU 0.381392
CYP1A2-inh 0.954
CYP1A2-sub 0.44
CYP2c19-inh 0.707
CYP2c19-sub 0.619
CYP2c9-inh 0.188
CYP2c9-sub 0.79
CYP2d6-inh 0.061
CYP2d6-sub 0.515
CYP3a4-inh 0.236
CYP3a4-sub 0.229
CL 11.652
T12 0.835
hERG 0.039
Ames 0.015
ROA 0.215
SkinSen 0.937
Carcinogencity 0.37
EI 0.989
Respiratory 0.227
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.584327