Chemoinformaics analysis of Methyl propyl pentasulfide


Molecular Weight 218.459 nRot 6
Heavy Atom Molecular Weight 208.379 nRig 0
Exact Molecular Weight 217.939 nRing 0
Solubility: LogS -5.109 nHRing 0
Solubility: LogP 2.107 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 5 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 5 APOL 27.8479
nHD 0 BPOL 12.4921
QED 0.478
Synth 4.05
Natural Product Likeliness 1.851
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.888
MDCK 0.0000238
BBB 0.968
PPB 0.478319
VDSS 1.058
FU 0.364255
CYP1A2-inh 0.913
CYP1A2-sub 0.913
CYP2c19-inh 0.993
CYP2c19-sub 0.896
CYP2c9-inh 0.878
CYP2c9-sub 0.803
CYP2d6-inh 0.022
CYP2d6-sub 0.284
CYP3a4-inh 0.015
CYP3a4-sub 0.239
CL 8.979
T12 0.06
hERG 0.344
Ames 0.751
ROA 0.549
SkinSen 0.968
Carcinogencity 0.21
EI 0.995
Respiratory 0.988
NR-Aromatase 0.377
Antiviral No
Prediction 0.947582