7-((tert-Butoxycarbonyl)amino)heptanoic acid

Introduction

CAS No. :	60142-89-4	MDL No. :	MFCD00063356
Formula :	C12H23NO4	Boiling Point :	-
Linear Structure Formula :	C5H9O2(C7H13ON)OH	InChI Key :	HJENAZQPOGVAEK-UHFFFAOYSA-N
M.W :	245.32	Pubchem ID :	546122
Synonyms :		Chemical Name :	7-((tert-Butoxycarbonyl)amino)heptanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.08
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.53 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-3.26
Solubility :	0.136 mg/ml ; 0.000554 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.562 mg/ml ; 0.00229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.3

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine