tert-Butyl (2-methoxy-6-nitrophenyl)carbamate

Introduction

CAS No. :	1283176-56-6	MDL No. :	MFCD29049234
Formula :	C12H16N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUUDBYPDZQDJOO-UHFFFAOYSA-N
M.W :	268.27	Pubchem ID :	68365845
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.0
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.199 mg/ml ; 0.000741 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.00932 mg/ml ; 0.0000347 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.372 mg/ml ; 0.00139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.08

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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