(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-6-((tert-butoxycarbonyl)amino)hexanoic acid

Introduction

CAS No. :	71989-26-9	MDL No. :	MFCD00037138
Formula :	C26H32N2O6	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCONHCH2CH2CH2CH2CH(COOH)NHCOOCH2C13H9	InChI Key :	-
M.W :	468.54	Pubchem ID :	-
Synonyms :	Fmoc-Lys(Boc)-OH;N-α-(Fmoc)-N-ε-(t-boc)-L-Lysine-OH	Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-6-((tert-butoxycarbonyl)amino)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	128.14
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	4.46
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00601 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.57
Solubility :	0.000125 mg/ml ; 0.000000268 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.95
Solubility :	0.0000526 mg/ml ; 0.000000112 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.51

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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