(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-aminopropanoic acid

Introduction

CAS No. :	181954-34-7	MDL No. :	MFCD00237019
Formula :	C18H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDSLKWZYHRLRRL-INIZCTEOSA-N
M.W :	326.35	Pubchem ID :	688638
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-aminopropanoic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	87.88
TPSA :	101.65 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) :	-8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	11.9 mg/ml ; 0.0365 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	23.9 mg/ml ; 0.0731 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.0093 mg/ml ; 0.0000285 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.7

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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