Chemoinformaics analysis of octadec-9-en-18-olide


Molecular Weight 280.452 nRot 0
Heavy Atom Molecular Weight 248.196 nRig 20
Exact Molecular Weight 280.24 nRing 1
Solubility: LogS -6.508 nHRing 1
Solubility: LogP 6.946 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 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 0
No. of Carbon atom 18 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 53.0014
nHD 0 BPOL 34.7066
QED 0.429
Synth 2.721
Natural Product Likeliness 0.605
NR-PPAR-gamma 0.246
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.016
HIA 0.004
CACO-2 -4.814
MDCK 0.0000243
BBB 0.133
PPB 0.969643
VDSS 2.353
FU 0.0193508
CYP1A2-inh 0.861
CYP1A2-sub 0.17
CYP2c19-inh 0.537
CYP2c19-sub 0.055
CYP2c9-inh 0.347
CYP2c9-sub 0.93
CYP2d6-inh 0.137
CYP2d6-sub 0.111
CYP3a4-inh 0.461
CYP3a4-sub 0.056
CL 6.89
T12 0.271
hERG 0.268
Ames 0.008
ROA 0.022
SkinSen 0.973
Carcinogencity 0.256
EI 0.974
Respiratory 0.755
NR-Aromatase 0.238
Antiviral Yes
Prediction 0.517188