tert-Butyl (2-(4-nitrophenoxy)ethyl)carbamate

Introduction

CAS No. :	159184-14-2	MDL No. :	MFCD26743665
Formula :	C13H18N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDOYKECYRDLCDM-UHFFFAOYSA-N
M.W :	282.29	Pubchem ID :	18173671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.11
TPSA :	93.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.438 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0267 mg/ml ; 0.0000948 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.15 mg/ml ; 0.00053 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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