Chemoinformaics analysis of Propionic acid, 2-mercapto-, allyl ester


Molecular Weight 146.211 nRot 3
Heavy Atom Molecular Weight 136.131 nRig 2
Exact Molecular Weight 146.04 nRing 0
Solubility: LogS -1.537 nHRing 0
Solubility: LogP 1.642 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 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 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 21.1919
nHD 1 BPOL 15.0961
QED 0.366
Synth 3.394
Natural Product Likeliness -0.126
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.463
MDCK 0.0000435
BBB 0.874
PPB 0.664232
VDSS 0.899
FU 0.469966
CYP1A2-inh 0.23
CYP1A2-sub 0.39
CYP2c19-inh 0.066
CYP2c19-sub 0.48
CYP2c9-inh 0.01
CYP2c9-sub 0.351
CYP2d6-inh 0.009
CYP2d6-sub 0.352
CYP3a4-inh 0.025
CYP3a4-sub 0.271
CL 9.56
T12 0.822
hERG 0.016
Ames 0.131
ROA 0.677
SkinSen 0.35
Carcinogencity 0.323
EI 0.363
Respiratory 0.207
NR-Aromatase 0.009
Antiviral No
Prediction 0.974242