91702-98-6 2-[(Acetylthio)methyl]-3-phenylpropionic Acid

Introduction

CAS No. :	91702-98-6	MDL No. :	MFCD00236751
Formula :	C12H14O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCAAXVOKLXDSPD-UHFFFAOYSA-N
M.W :	238.30	Pubchem ID :	9991796
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.01
TPSA :	79.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.676 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0855 mg/ml ; 0.000359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.197 mg/ml ; 0.000828 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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