Chemoinformaics analysis of 6-Bromo-1-hexanethiol


Molecular Weight 197.141 nRot 5
Heavy Atom Molecular Weight 184.037 nRig 0
Exact Molecular Weight 195.992 nRing 0
Solubility: LogS -3.094 nHRing 0
Solubility: LogP 3.278 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 24.6383
nHD 1 BPOL 16.8817
QED 0.391
Synth 2.646
Natural Product Likeliness 0.337
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -4.395
MDCK 0.000024
BBB 0.063
PPB 0.973058
VDSS 3.186
FU 0.0486453
CYP1A2-inh 0.879
CYP1A2-sub 0.75
CYP2c19-inh 0.164
CYP2c19-sub 0.479
CYP2c9-inh 0.102
CYP2c9-sub 0.781
CYP2d6-inh 0.017
CYP2d6-sub 0.651
CYP3a4-inh 0.019
CYP3a4-sub 0.132
CL 5.626
T12 0.568
hERG 0.01
Ames 0.892
ROA 0.143
SkinSen 0.89
Carcinogencity 0.728
EI 0.995
Respiratory 0.952
NR-Aromatase 0.013
Antiviral No
Prediction 0.952109