Chemoinformaics analysis of 15-Tetracosenoic acid metyl ester


Molecular Weight 380.657 nRot 21
Heavy Atom Molecular Weight 332.273 nRig 2
Exact Molecular Weight 380.365 nRing 0
Solubility: LogS -7.222 nHRing 0
Solubility: LogP 9.945 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 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 75.3601
nHD 0 BPOL 50.7579
QED 0.113
Synth 2.15
Natural Product Likeliness 0.566
NR-PPAR-gamma 0.142
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.97
MDCK 0.0000101
BBB 0.043
PPB 0.981034
VDSS 4.262
FU 0.0138843
CYP1A2-inh 0.133
CYP1A2-sub 0.163
CYP2c19-inh 0.235
CYP2c19-sub 0.055
CYP2c9-inh 0.095
CYP2c9-sub 0.966
CYP2d6-inh 0.221
CYP2d6-sub 0.047
CYP3a4-inh 0.324
CYP3a4-sub 0.028
CL 4.863
T12 0.091
hERG 0.403
Ames 0.004
ROA 0.007
SkinSen 0.979
Carcinogencity 0.05
EI 0.913
Respiratory 0.563
NR-Aromatase 0.124
Antiviral No
Prediction 0.581282