Chemoinformaics analysis of 13-methyltetradec-9-enoic acid Methyl Ester


Molecular Weight 254.414 nRot 11
Heavy Atom Molecular Weight 224.174 nRig 2
Exact Molecular Weight 254.225 nRing 0
Solubility: LogS -5.804 nHRing 0
Solubility: LogP 5.93 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 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 30 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 48.3278
nHD 0 BPOL 32.7002
QED 0.298
Synth 2.18
Natural Product Likeliness 1.179
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.008
HIA 0.002
CACO-2 -4.458
MDCK 0.0000203
BBB 0.291
PPB 0.968601
VDSS 1.53
FU 0.0220573
CYP1A2-inh 0.902
CYP1A2-sub 0.232
CYP2c19-inh 0.611
CYP2c19-sub 0.31
CYP2c9-inh 0.71
CYP2c9-sub 0.962
CYP2d6-inh 0.028
CYP2d6-sub 0.077
CYP3a4-inh 0.494
CYP3a4-sub 0.117
CL 8.243
T12 0.423
hERG 0.073
Ames 0.006
ROA 0.016
SkinSen 0.961
Carcinogencity 0.267
EI 0.958
Respiratory 0.618
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.750754