Boc-5-Ava-OH

Introduction

CAS No. :	27219-07-4	MDL No. :	MFCD00076903
Formula :	C10H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFMRZAMDGJIWRB-UHFFFAOYSA-N
M.W :	217.26	Pubchem ID :	545848
Synonyms :	5-Boc-amino-pentanoic acid;Boc-5-aminovaleric acid;Boc-5-aminopentanoic acid;Boc-5-Ava-OH	Chemical Name :	Boc-5-Ava-OH

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.47
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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	9.12 mg/ml ; 0.042 mol/l
Class :	Very soluble
Log S (Ali) :	-2.32
Solubility :	1.03 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	3.2 mg/ml ; 0.0147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.03

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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