tert-Butyl (4-aminophenyl)carbamate

Introduction

CAS No. :	71026-66-9	MDL No. :	MFCD00043022
Formula :	C11H16N2O2	Boiling Point :	-
Linear Structure Formula :	(CH3)3CNHC(O)OC6H4NH2	InChI Key :	WIVYTYZCVWHWSH-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	688611
Synonyms :		Chemical Name :	tert-Butyl (4-aminophenyl)carbamate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.09
TPSA :	64.35 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.7 mg/ml ; 0.00814 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.777 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.21 mg/ml ; 0.00101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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