Chemoinformaics analysis of Hexyl 3-(methylthio)propanoate


Molecular Weight 204.335 nRot 7
Heavy Atom Molecular Weight 184.175 nRig 1
Exact Molecular Weight 204.118 nRing 0
Solubility: LogS -3.563 nHRing 0
Solubility: LogP 3.192 No. of Aliphatic Rings 0
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 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 3 APOL 34.5399
nHD 0 BPOL 25.1281
QED 0.596
Synth 3.245
Natural Product Likeliness -0.053
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.007
HIA 0.004
CACO-2 -4.302
MDCK 0.0000276
BBB 0.528
PPB 0.926132
VDSS 0.563
FU 0.0805409
CYP1A2-inh 0.977
CYP1A2-sub 0.61
CYP2c19-inh 0.839
CYP2c19-sub 0.733
CYP2c9-inh 0.271
CYP2c9-sub 0.287
CYP2d6-inh 0.039
CYP2d6-sub 0.268
CYP3a4-inh 0.054
CYP3a4-sub 0.299
CL 12.544
T12 0.777
hERG 0.025
Ames 0.003
ROA 0.005
SkinSen 0.534
Carcinogencity 0.686
EI 0.925
Respiratory 0.052
NR-Aromatase 0.004
Antiviral No
Prediction 0.84679