N-Boc-2-aminoacetaldehyde

Introduction

CAS No. :	89711-08-0	MDL No. :	MFCD01321273
Formula :	C7H13NO3	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCONHCH2CHO	InChI Key :	ACNRTYKOPZDRCO-UHFFFAOYSA-N
M.W :	159.18	Pubchem ID :	4247255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.48
TPSA :	55.4 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) :	1.62
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	26.0 mg/ml ; 0.163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	10.2 mg/ml ; 0.0643 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	10.7 mg/ml ; 0.0671 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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