Chemoinformaics analysis of Propyl-propanethiosulfinate


Molecular Weight 166.311 nRot 5
Heavy Atom Molecular Weight 152.199 nRig 0
Exact Molecular Weight 166.049 nRing 0
Solubility: LogS -2.216 nHRing 0
Solubility: LogP 2.273 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 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 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 25.9571
nHD 0 BPOL 18.6029
QED 0.461
Synth 4.893
Natural Product Likeliness -0.176
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.016
Pgp-sub 0.647
HIA 0.005
CACO-2 -4.472
MDCK 0.000038
BBB 0.884
PPB 0.819258
VDSS 1.145
FU 0.136558
CYP1A2-inh 0.092
CYP1A2-sub 0.828
CYP2c19-inh 0.026
CYP2c19-sub 0.931
CYP2c9-inh 0.008
CYP2c9-sub 0.476
CYP2d6-inh 0.034
CYP2d6-sub 0.856
CYP3a4-inh 0.004
CYP3a4-sub 0.194
CL 10.941
T12 0.621
hERG 0.048
Ames 0.763
ROA 0.085
SkinSen 0.779
Carcinogencity 0.698
EI 0.994
Respiratory 0.841
NR-Aromatase 0.021
Antiviral No
Prediction 0.972075