Chemoinformaics analysis of 6-Hexyltetrahydro-2H-pyran-2-one


Molecular Weight 184.279 nRot 5
Heavy Atom Molecular Weight 164.119 nRig 7
Exact Molecular Weight 184.146 nRing 1
Solubility: LogS -3.435 nHRing 1
Solubility: LogP 3.571 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 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 33.3099
nHD 0 BPOL 22.6681
QED 0.485
Synth 2.614
Natural Product Likeliness 1.721
NR-PPAR-gamma 0.968
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.954
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.51
MDCK 0.0000371
BBB 0.852
PPB 0.92589
VDSS 0.686
FU 0.0757965
CYP1A2-inh 0.38
CYP1A2-sub 0.365
CYP2c19-inh 0.143
CYP2c19-sub 0.182
CYP2c9-inh 0.09
CYP2c9-sub 0.893
CYP2d6-inh 0.088
CYP2d6-sub 0.304
CYP3a4-inh 0.296
CYP3a4-sub 0.193
CL 7.869
T12 0.628
hERG 0.024
Ames 0.013
ROA 0.013
SkinSen 0.943
Carcinogencity 0.492
EI 0.902
Respiratory 0.253
NR-Aromatase 0.037
Antiviral No
Prediction 0.639029