9-((tert-Butoxycarbonyl)amino)nonanoic acid

Introduction

CAS No. :	173435-78-4	MDL No. :	MFCD02092968
Formula :	C14H27NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCCWTNAQYOOPQP-UHFFFAOYSA-N
M.W :	273.37	Pubchem ID :	4170356
Synonyms :		Chemical Name :	9-((tert-Butoxycarbonyl)amino)nonanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.7
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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.535 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.0115 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0986 mg/ml ; 0.000361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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