N-Boc-Iminodipropionic acid

Introduction

CAS No. :	143766-89-6	MDL No. :	MFCD11226793
Formula :	C11H19NO6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NIFJJASPEGEHDS-UHFFFAOYSA-N
M.W :	261.27	Pubchem ID :	15666718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.14
TPSA :	104.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	30.3 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	3.67 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	85.3 mg/ml ; 0.327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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

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