N,N'-Di-Boc-1,4-butanediamine

Introduction

CAS No. :	33545-97-0	MDL No. :	MFCD21364426
Formula :	C14H28N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWOZLAYXMYQYNC-UHFFFAOYSA-N
M.W :	288.38	Pubchem ID :	11044423
Synonyms :		Chemical Name :	N,N'-Di-Boc-1,4-butanediamine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.44
TPSA :	76.66 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	1.2 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0725 mg/ml ; 0.000251 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.116 mg/ml ; 0.000402 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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