Carbobenzyloxy-beta-alanine

Introduction

CAS No. :	2304-94-1	MDL No. :	MFCD00037292
Formula :	C11H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEVGRLPYQJTKKS-UHFFFAOYSA-N
M.W :	223.23	Pubchem ID :	75313
Synonyms :	Z-β-Ala-OH	Chemical Name :	Carbobenzyloxy-beta-alanine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.88
TPSA :	75.63 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	5.21 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.71 mg/ml ; 0.00768 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.412 mg/ml ; 0.00185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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