Chemoinformaics analysis of 3-(Methylthio)propyl isothiocyanate


Molecular Weight 147.268 nRot 4
Heavy Atom Molecular Weight 138.196 nRig 2
Exact Molecular Weight 147.018 nRing 0
Solubility: LogS -2.624 nHRing 0
Solubility: LogP 2.61 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 21.2511
nHD 0 BPOL 13.8589
QED 0.342
Synth 3.485
Natural Product Likeliness 0.225
NR-PPAR-gamma 0.954
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.581
MDCK 0.0000281
BBB 0.405
PPB 0.147858
VDSS 1.427
FU 0.840909
CYP1A2-inh 0.376
CYP1A2-sub 0.489
CYP2c19-inh 0.017
CYP2c19-sub 0.738
CYP2c9-inh 0.002
CYP2c9-sub 0.078
CYP2d6-inh 0.013
CYP2d6-sub 0.564
CYP3a4-inh 0.018
CYP3a4-sub 0.316
CL 8.435
T12 0.674
hERG 0.004
Ames 0.367
ROA 0.745
SkinSen 0.826
Carcinogencity 0.461
EI 0.985
Respiratory 0.959
NR-Aromatase 0.893
Antiviral No
Prediction 0.967477