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

Introduction

CAS No. :	1179361-76-2	MDL No. :	MFCD11112244
Formula :	C12H19ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBPSHGQKMAMCHU-UHFFFAOYSA-N
M.W :	258.74	Pubchem ID :	45072684
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.59
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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.557 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.146 mg/ml ; 0.000565 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0946 mg/ml ; 0.000366 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

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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