Chemoinformaics analysis of 1-ISOTHIOCYANATO-4-METHYLSULFANYLBUTANE


Molecular Weight 161.295 nRot 5
Heavy Atom Molecular Weight 150.207 nRig 2
Exact Molecular Weight 161.033 nRing 0
Solubility: LogS -2.969 nHRing 0
Solubility: LogP 2.991 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 3 APOL 24.2547
nHD 0 BPOL 15.8653
QED 0.348
Synth 3.252
Natural Product Likeliness 0.102
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.571
MDCK 0.000029
BBB 0.582
PPB 0.152006
VDSS 1.395
FU 0.805776
CYP1A2-inh 0.407
CYP1A2-sub 0.577
CYP2c19-inh 0.017
CYP2c19-sub 0.693
CYP2c9-inh 0.002
CYP2c9-sub 0.073
CYP2d6-inh 0.019
CYP2d6-sub 0.522
CYP3a4-inh 0.029
CYP3a4-sub 0.309
CL 8.425
T12 0.596
hERG 0.004
Ames 0.271
ROA 0.739
SkinSen 0.89
Carcinogencity 0.39
EI 0.988
Respiratory 0.965
NR-Aromatase 0.894
Antiviral No
Prediction 0.946629