Chemoinformaics analysis of 17-HEPTADECANOLIDE


Molecular Weight 268.441 nRot 0
Heavy Atom Molecular Weight 236.185 nRig 19
Exact Molecular Weight 268.24 nRing 1
Solubility: LogS -6.609 nHRing 1
Solubility: LogP 7.003 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
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 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 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 51.3314
nHD 0 BPOL 34.7066
QED 0.55
Synth 2.286
Natural Product Likeliness 0.426
NR-PPAR-gamma 0.145
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.945
MDCK 0.0000213
BBB 0.197
PPB 0.97092
VDSS 1.821
FU 0.0151311
CYP1A2-inh 0.618
CYP1A2-sub 0.181
CYP2c19-inh 0.49
CYP2c19-sub 0.056
CYP2c9-inh 0.185
CYP2c9-sub 0.922
CYP2d6-inh 0.103
CYP2d6-sub 0.067
CYP3a4-inh 0.314
CYP3a4-sub 0.06
CL 5.227
T12 0.261
hERG 0.313
Ames 0.01
ROA 0.034
SkinSen 0.963
Carcinogencity 0.116
EI 0.978
Respiratory 0.902
NR-Aromatase 0.115
Antiviral Yes
Prediction 0.626856