tert-Butyl (4-aminobut-2-en-1-yl)carbamate hydrochloride

Introduction

CAS No. :	1914155-12-6	MDL No. :	MFCD29918420
Formula :	C9H19ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLKDWOLDLXTIOX-FXRZFVDSSA-N
M.W :	222.71	Pubchem ID :	118988951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.09
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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	6.76 mg/ml ; 0.0304 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	2.01 mg/ml ; 0.00904 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	9.44 mg/ml ; 0.0424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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

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