Fmoc-n-(butyl)-glycine

Introduction

CAS No. :	234442-58-1	MDL No. :	MFCD08457838
Formula :	C21H23NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AHCYCZGWKMLVNV-UHFFFAOYSA-N
M.W :	353.41	Pubchem ID :	10473271
Synonyms :		Chemical Name :	Fmoc-n-(butyl)-glycine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.69
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 :	Yes
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0156 mg/ml ; 0.0000441 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.2
Solubility :	0.00223 mg/ml ; 0.00000632 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.72
Solubility :	0.000667 mg/ml ; 0.00000189 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.6

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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