3-(N-Tert-butoxycarbonyl-N-methylamino)aniline

Introduction

CAS No. :	528882-16-8	MDL No. :	MFCD13677178
Formula :	C12H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCTXBRCQBZFXDX-UHFFFAOYSA-N
M.W :	222.28	Pubchem ID :	11492276
Synonyms :		Chemical Name :	3-(N-Tert-butoxycarbonyl-N-methylamino)aniline

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.99
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.727 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.366 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.476 mg/ml ; 0.00214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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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