tert-Butyl 4-bromobenzylcarbamate

Introduction

CAS No. :	68819-84-1	MDL No. :	MFCD08703140
Formula :	C12H16BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DJNCXSGGAMADNN-UHFFFAOYSA-N
M.W :	286.17	Pubchem ID :	12453839
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.66
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0862 mg/ml ; 0.000301 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0747 mg/ml ; 0.000261 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00719 mg/ml ; 0.0000251 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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