Chemoinformaics analysis of 15-PENTADECANOLIDE


Molecular Weight 240.387 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 17
Exact Molecular Weight 240.209 nRing 1
Solubility: LogS -6.15 nHRing 1
Solubility: LogP 6.039 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 45.3242
nHD 0 BPOL 30.6938
QED 0.578
Synth 2.351
Natural Product Likeliness 0.477
NR-PPAR-gamma 0.179
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.058
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.847
MDCK 0.0000255
BBB 0.338
PPB 0.967198
VDSS 1.234
FU 0.0203553
CYP1A2-inh 0.876
CYP1A2-sub 0.188
CYP2c19-inh 0.588
CYP2c19-sub 0.06
CYP2c9-inh 0.299
CYP2c9-sub 0.905
CYP2d6-inh 0.068
CYP2d6-sub 0.084
CYP3a4-inh 0.336
CYP3a4-sub 0.075
CL 5.987
T12 0.383
hERG 0.255
Ames 0.01
ROA 0.038
SkinSen 0.958
Carcinogencity 0.156
EI 0.98
Respiratory 0.84
NR-Aromatase 0.095
Antiviral Yes
Prediction 0.79012