2-N-Cbz-2-Methylpropane-1,2-diamine hydrochloride

Introduction

CAS No. :	850033-67-9	MDL No. :	MFCD11112240
Formula :	C12H19ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QCZRRUYZVDJUJR-UHFFFAOYSA-N
M.W :	258.74	Pubchem ID :	45072696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.63
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.783 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.33 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0986 mg/ml ; 0.000381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.21

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

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