(S)-2-(Fmoc-amino)heptanoic acid

Introduction

CAS No. :	1197020-22-6	MDL No. :	MFCD08275892
Formula :	C22H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSEDZIUESKRBOW-FQEVSTJZSA-N
M.W :	367.44	Pubchem ID :	58903485
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.4
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	5.02
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00413 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.35
Solubility :	0.000165 mg/ml ; 0.000000448 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.48
Solubility :	0.000122 mg/ml ; 0.000000333 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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