(S)-4-(Benzo[b]thiophen-3-yl)-3-((tert-butoxycarbonyl)amino)butanoic acid

Introduction

CAS No. :	270063-45-1	MDL No. :	MFCD01861041
Formula :	C17H21NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRUFHPBCNHYEPJ-LBPRGKRZSA-N
M.W :	335.42	Pubchem ID :	2761631
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.41
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.53
TPSA :	103.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0455 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (Ali) :	-5.33
Solubility :	0.00156 mg/ml ; 0.00000464 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.0107 mg/ml ; 0.000032 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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