5-(Fmoc-amino)valeric acid

Introduction

CAS No. :	123622-48-0	MDL No. :	MFCD00235889
Formula :	C20H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULLSWWGYZWBPHK-UHFFFAOYSA-N
M.W :	339.39	Pubchem ID :	2756098
Synonyms :		Chemical Name :	5-(Fmoc-amino)valeric acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.79
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0582 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (Ali) :	-4.53
Solubility :	0.00995 mg/ml ; 0.0000293 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.06
Solubility :	0.000294 mg/ml ; 0.000000867 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

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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