Ac-Lys(Fmoc)-OH

Introduction

CAS No. :	148101-51-3	MDL No. :	MFCD08458546
Formula :	C23H26N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HPXGLFPXINBZFY-NRFANRHFSA-N
M.W :	410.46	Pubchem ID :	74788276
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	112.21
TPSA :	104.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0617 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (Ali) :	-4.94
Solubility :	0.00475 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.44
Solubility :	0.000148 mg/ml ; 0.000000361 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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