(S)-Butyl 2-aminopropanoate

Introduction

CAS No. :	2885-02-1	MDL No. :	MFCD12796122
Formula :	C7H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJJXSCQQRYCPLW-LURJTMIESA-N
M.W :	145.20	Pubchem ID :	13783303
Synonyms :		Chemical Name :	(S)-Butyl 2-aminopropanoate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.76
TPSA :	52.32 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	16.2 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	4.17 mg/ml ; 0.0287 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	8.65 mg/ml ; 0.0596 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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