Chemoinformaics analysis of Methyl propyl trisulfide


Molecular Weight 154.325 nRot 4
Heavy Atom Molecular Weight 144.245 nRig 0
Exact Molecular Weight 153.994 nRing 0
Solubility: LogS -4.394 nHRing 0
Solubility: LogP 2.109 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 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 0 No. of Arom Bond 0
nHA 3 APOL 22.0479
nHD 0 BPOL 12.4921
QED 0.451
Synth 3.621
Natural Product Likeliness 1.703
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.006
CACO-2 -4.389
MDCK 0.0000262
BBB 0.753
PPB 0.500546
VDSS 1.163
FU 0.327069
CYP1A2-inh 0.921
CYP1A2-sub 0.935
CYP2c19-inh 0.958
CYP2c19-sub 0.891
CYP2c9-inh 0.757
CYP2c9-sub 0.815
CYP2d6-inh 0.052
CYP2d6-sub 0.796
CYP3a4-inh 0.015
CYP3a4-sub 0.246
CL 11.719
T12 0.222
hERG 0.191
Ames 0.588
ROA 0.898
SkinSen 0.946
Carcinogencity 0.323
EI 0.996
Respiratory 0.983
NR-Aromatase 0.027
Antiviral No
Prediction 0.953815