Fmoc-D-Asparagine

Introduction

CAS No. :	108321-39-7	MDL No. :	MFCD00062956
Formula :	C19H18N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUGBZNJSGOBFOV-MRXNPFEDSA-N
M.W :	354.36	Pubchem ID :	6992524
Synonyms :		Chemical Name :	Fmoc-D-Asparagine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	92.89
TPSA :	118.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.543 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0827 mg/ml ; 0.000233 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.0118 mg/ml ; 0.0000334 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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