1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene

Introduction

CAS No. :	108468-00-4	MDL No. :	MFCD02683058
Formula :	C13H20N2O2	Boiling Point :	-
Linear Structure Formula :	C6H4(CH2NH2)2C5H8O2	InChI Key :	NUANLVJLUYWSER-UHFFFAOYSA-N
M.W :	236.31	Pubchem ID :	3354775
Synonyms :		Chemical Name :	1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.63
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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.49 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-2.23
Solubility :	1.39 mg/ml ; 0.00588 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0369 mg/ml ; 0.000156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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