(S)-3-((tert-Butoxycarbonyl)amino)-4-(thiophen-2-yl)butanoic acid

Introduction

CAS No. :	190190-47-7	MDL No. :	MFCD01861081
Formula :	C13H19NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	USQYZXFFROGLRS-SECBINFHSA-N
M.W :	285.36	Pubchem ID :	2761683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.54
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.03
TPSA :	103.87 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.659 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0303 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.408 mg/ml ; 0.00143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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