Chemoinformaics analysis of Pentadecanoic acid Methyl Ester


Molecular Weight 256.43 nRot 13
Heavy Atom Molecular Weight 224.174 nRig 1
Exact Molecular Weight 256.24 nRing 0
Solubility: LogS -6.474 nHRing 0
Solubility: LogP 6.731 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 49.6614
nHD 0 BPOL 34.7066
QED 0.332
Synth 1.715
Natural Product Likeliness 0.268
NR-PPAR-gamma 0.104
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.071
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.728
MDCK 0.0000172
BBB 0.571
PPB 0.972134
VDSS 1.69
FU 0.0162785
CYP1A2-inh 0.77
CYP1A2-sub 0.217
CYP2c19-inh 0.519
CYP2c19-sub 0.134
CYP2c9-inh 0.284
CYP2c9-sub 0.937
CYP2d6-inh 0.101
CYP2d6-sub 0.073
CYP3a4-inh 0.4
CYP3a4-sub 0.073
CL 5.197
T12 0.337
hERG 0.203
Ames 0.006
ROA 0.028
SkinSen 0.952
Carcinogencity 0.072
EI 0.972
Respiratory 0.904
NR-Aromatase 0.028
Antiviral Yes
Prediction 0.741435