Chemoinformaics analysis of 1-Pentanesulfenothioic acid


Molecular Weight 136.285 nRot 4
Heavy Atom Molecular Weight 124.189 nRig 0
Exact Molecular Weight 136.038 nRing 0
Solubility: LogS -3.25 nHRing 0
Solubility: LogP 3.236 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 2 APOL 22.1515
nHD 1 BPOL 14.4985
QED 0.352
Synth 2.982
Natural Product Likeliness -0.289
NR-PPAR-gamma 0.054
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.015
HIA 0.012
CACO-2 -4.394
MDCK 0.000025
BBB 0.955
PPB 0.79705
VDSS 1.473
FU 0.210519
CYP1A2-inh 0.909
CYP1A2-sub 0.872
CYP2c19-inh 0.18
CYP2c19-sub 0.764
CYP2c9-inh 0.081
CYP2c9-sub 0.832
CYP2d6-inh 0.024
CYP2d6-sub 0.856
CYP3a4-inh 0.017
CYP3a4-sub 0.147
CL 12.358
T12 0.603
hERG 0.008
Ames 0.913
ROA 0.453
SkinSen 0.908
Carcinogencity 0.645
EI 0.994
Respiratory 0.965
NR-Aromatase 0.015
Antiviral No
Prediction 0.943833