Chemoinformaics analysis of 2H-Pyran-2-one, tetrahydro-6-tridecyl-


Molecular Weight 282.468 nRot 12
Heavy Atom Molecular Weight 248.196 nRig 7
Exact Molecular Weight 282.256 nRing 1
Solubility: LogS -6.591 nHRing 1
Solubility: LogP 6.789 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 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 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 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 54.335
nHD 0 BPOL 36.713
QED 0.335
Synth 2.572
Natural Product Likeliness 1.118
NR-PPAR-gamma 0.912
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.775
MDCK 0.0000251
BBB 0.14
PPB 0.973273
VDSS 1.801
FU 0.0184565
CYP1A2-inh 0.243
CYP1A2-sub 0.195
CYP2c19-inh 0.362
CYP2c19-sub 0.062
CYP2c9-inh 0.156
CYP2c9-sub 0.949
CYP2d6-inh 0.235
CYP2d6-sub 0.092
CYP3a4-inh 0.511
CYP3a4-sub 0.099
CL 4.604
T12 0.224
hERG 0.144
Ames 0.005
ROA 0.007
SkinSen 0.963
Carcinogencity 0.102
EI 0.918
Respiratory 0.822
NR-Aromatase 0.092
Antiviral Yes
Prediction 0.613013