N-(tert-Butoxycarbonyl)-2-aminoacetonitrile

Introduction

CAS No. :	85363-04-8	MDL No. :	MFCD00239390
Formula :	C7H12N2O2	Boiling Point :	-
Linear Structure Formula :	NH2CH2CNC5H8O2	InChI Key :	SMZKPZXYDDZDJG-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	545844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.03
TPSA :	62.12 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	15.7 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	3.9 mg/ml ; 0.025 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	7.68 mg/ml ; 0.0492 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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