Chemoinformaics analysis of 4-(Methylthio)butyl thiocyanate


Molecular Weight 785.025 nRot 10
Heavy Atom Molecular Weight 712.449 nRig 13
Exact Molecular Weight 784.497 nRing 6
Solubility: LogS -3.019 nHRing 2
Solubility: LogP 2.308 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 127 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 55 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 128.575
nHD 9 BPOL 79.1749
QED 0.862
Synth 2.569
Natural Product Likeliness 1.281
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.826
Pgp-sub 0.14
HIA 0.007
CACO-2 -4.638
MDCK 0.0000182
BBB 0.173
PPB 0.8675
VDSS 0.86
FU 0.128006
CYP1A2-inh 0.946
CYP1A2-sub 0.877
CYP2c19-inh 0.393
CYP2c19-sub 0.494
CYP2c9-inh 0.176
CYP2c9-sub 0.875
CYP2d6-inh 0.627
CYP2d6-sub 0.783
CYP3a4-inh 0.139
CYP3a4-sub 0.392
CL 11.14
T12 0.699
hERG 0.075
Ames 0.02
ROA 0.048
SkinSen 0.501
Carcinogencity 0.865
EI 0.844
Respiratory 0.031
NR-Aromatase 0.126
Antiviral Yes
Prediction 0.849626