tert-Butyl (2-aminoethyl)carbamate

Introduction

CAS No. :	57260-73-8	MDL No. :	MFCD00191871
Formula :	C7H16N2O2	Boiling Point :	-
Linear Structure Formula :	(CH3)3COC(O)NHCH2CH2NH2	InChI Key :	AOCSUUGBCMTKJH-UHFFFAOYSA-N
M.W :	160.21	Pubchem ID :	187201
Synonyms :	PROTAC Linker 22	Chemical Name :	tert-Butyl (2-aminoethyl)carbamate

Physicochemical Properties

Num. heavy atoms :	11
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 :	42.98
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	51.0 mg/ml ; 0.318 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	20.5 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	8.6 mg/ml ; 0.0537 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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