tert-Butyl (2-aminoethyl)carbamate hydrochloride

Introduction

CAS No. :	79513-35-2	MDL No. :	MFCD01076129
Formula :	C7H17ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUHJJLCKXZTUJN-UHFFFAOYSA-N
M.W :	196.68	Pubchem ID :	187200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.95
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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	0.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	11.7 mg/ml ; 0.0593 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	3.73 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	10.6 mg/ml ; 0.0537 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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