N-Boc-1,6-Diaminohexane

Introduction

CAS No. :	51857-17-1	MDL No. :	MFCD00671489
Formula :	C11H24N2O2	Boiling Point :	-
Linear Structure Formula :	C4H9OC(O)NH(CH2)6NH2	InChI Key :	RVZPDKXEHIRFPM-UHFFFAOYSA-N
M.W :	216.32	Pubchem ID :	2733170
Synonyms :		Chemical Name :	N-Boc-1,6-Diaminohexane

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.21
TPSA :	64.35 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	7.13 mg/ml ; 0.033 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.91 mg/ml ; 0.00421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.267 mg/ml ; 0.00124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	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