Chemoinformaics analysis of Methane sulfinothiocic acid 2-propenyl-ester


Molecular Weight 152.24 nRot 2
Heavy Atom Molecular Weight 144.176 nRig 3
Exact Molecular Weight 151.997 nRing 0
Solubility: LogS -1.277 nHRing 0
Solubility: LogP 1.283 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 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 19.4183
nHD 0 BPOL 14.6817
QED 0.558
Synth 4.018
Natural Product Likeliness 0.139
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.012
CACO-2 -4.808
MDCK 0.0000181
BBB 0.995
PPB 0.259194
VDSS 0.784
FU 0.792404
CYP1A2-inh 0.366
CYP1A2-sub 0.727
CYP2c19-inh 0.084
CYP2c19-sub 0.794
CYP2c9-inh 0.02
CYP2c9-sub 0.596
CYP2d6-inh 0.013
CYP2d6-sub 0.24
CYP3a4-inh 0.013
CYP3a4-sub 0.326
CL 5.223
T12 0.661
hERG 0.004
Ames 0.872
ROA 0.898
SkinSen 0.921
Carcinogencity 0.221
EI 0.99
Respiratory 0.965
NR-Aromatase 0.004
Antiviral No
Prediction 0.950917