Boc-L-Alanine benzyl ester

Introduction

CAS No. :	51814-54-1	MDL No. :	MFCD00190775
Formula :	C15H21NO4	Boiling Point :	-
Linear Structure Formula :	C4H9OCONHCH(CH3)COOC7H7	InChI Key :	KZNCFIIFMFCSHL-NSHDSACASA-N
M.W :	279.33	Pubchem ID :	10972741
Synonyms :		Chemical Name :	Boc-L-Alanine benzyl ester

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.66
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.28 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0483 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0372 mg/ml ; 0.000133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

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

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