tert-Butyl 2-(4-bromophenyl)propan-2-ylcarbamate

Introduction

CAS No. :	214973-83-8	MDL No. :	MFCD16619489
Formula :	C14H20BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CKWJIFNNVRMXFW-UHFFFAOYSA-N
M.W :	314.22	Pubchem ID :	18183247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.15
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	3.57
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0289 mg/ml ; 0.0000921 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.2
Solubility :	0.02 mg/ml ; 0.0000637 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.0031 mg/ml ; 0.00000986 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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