N-Fmoc-N-Methyl-beta-alanine

Introduction

CAS No. :	172965-84-3	MDL No. :	MFCD01861327
Formula :	C19H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZUDWCRKKTVLLX-UHFFFAOYSA-N
M.W :	325.36	Pubchem ID :	15287823
Synonyms :		Chemical Name :	N-Fmoc-N-Methyl-beta-alanine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.07
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.105 mg/ml ; 0.000323 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.0518 mg/ml ; 0.000159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.0038 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.45

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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