Chemoinformaics analysis of Pentadecanoic acid, 14-methyl-, methyl ester


Molecular Weight 270.457 nRot 13
Heavy Atom Molecular Weight 236.185 nRig 1
Exact Molecular Weight 270.256 nRing 0
Solubility: LogS -6.594 nHRing 0
Solubility: LogP 6.96 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 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 52.665
nHD 0 BPOL 36.713
QED 0.326
Synth 1.823
Natural Product Likeliness 0.409
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.084
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.656
MDCK 0.0000154
BBB 0.362
PPB 0.971388
VDSS 1.571
FU 0.0182457
CYP1A2-inh 0.467
CYP1A2-sub 0.207
CYP2c19-inh 0.508
CYP2c19-sub 0.227
CYP2c9-inh 0.362
CYP2c9-sub 0.964
CYP2d6-inh 0.043
CYP2d6-sub 0.038
CYP3a4-inh 0.356
CYP3a4-sub 0.095
CL 5.61
T12 0.262
hERG 0.12
Ames 0.005
ROA 0.026
SkinSen 0.951
Carcinogencity 0.068
EI 0.965
Respiratory 0.88
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.68099