tert-Butyl 3-Bromobenzoate

Introduction

CAS No. :	69038-74-0	MDL No. :	MFCD06657802
Formula :	C11H13BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NPVLZVSAZXTBSR-UHFFFAOYSA-N
M.W :	257.12	Pubchem ID :	334079
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.88
TPSA :	26.3 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) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0167 mg/ml ; 0.0000651 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.44
Solubility :	0.00931 mg/ml ; 0.0000362 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0181 mg/ml ; 0.0000703 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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