Chemoinformaics analysis of Decyl -2- ethyl hexyl sulphurate


Molecular Weight 350.565 nRot 18
Heavy Atom Molecular Weight 312.261 nRig 2
Exact Molecular Weight 350.249 nRing 0
Solubility: LogS -6.971 nHRing 0
Solubility: LogP 6.914 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 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 4 No. of Arom Bond 0
nHA 4 APOL 61.5061
nHD 0 BPOL 48.2499
QED 0.295
Synth 2.155
Natural Product Likeliness 0.251
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.034
Pgp-sub 0
HIA 0.001
CACO-2 -4.865
MDCK 0.0000151
BBB 0.049
PPB 0.984301
VDSS 1.282
FU 0.0110804
CYP1A2-inh 0.079
CYP1A2-sub 0.411
CYP2c19-inh 0.124
CYP2c19-sub 0.385
CYP2c9-inh 0.124
CYP2c9-sub 0.779
CYP2d6-inh 0.003
CYP2d6-sub 0.024
CYP3a4-inh 0.04
CYP3a4-sub 0.03
CL 5.352
T12 0.019
hERG 0.435
Ames 0.894
ROA 0.089
SkinSen 0.973
Carcinogencity 0.834
EI 0.971
Respiratory 0.977
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.786765