Boc-Nle-OH

Introduction

CAS No. :	6404-28-0	MDL No. :	MFCD00037270
Formula :	C11H21NO4	Boiling Point :	-
Linear Structure Formula :	C5H9O2NHCH(CO2H)C4H9	InChI Key :	ZIOCIQJXEKFHJO-QMMMGPOBSA-N
M.W :	231.29	Pubchem ID :	2733747
Synonyms :	N-[(1,1-Dimethylethoxy)carbonyl]-L-norleucine;BOC-L-norleucine;N-(tert-Butoxycarbonyl)norleucine;BOC-norleucine

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.28
TPSA :	75.63 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.37 mg/ml ; 0.00594 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0611 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	3.17 mg/ml ; 0.0137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.82

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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