Methyl 3-amino-3-[4-(methylsulfanyl)phenyl]propanoate hydrochloride

Introduction

CAS No. :	1258649-52-3	MDL No. :	MFCD17167150
Formula :	C11H16ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEBDXZVXVJCLIU-UHFFFAOYSA-N
M.W :	261.77	Pubchem ID :	50988572
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.51
TPSA :	77.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.601 mg/ml ; 0.0023 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.163 mg/ml ; 0.000624 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.221 mg/ml ; 0.000845 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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