tert-Butyl 7-bromoheptanoate

Introduction

CAS No. :	51100-47-1	MDL No. :	MFCD27924668
Formula :	C11H21BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZMQZUGTGFBLIP-UHFFFAOYSA-N
M.W :	265.19	Pubchem ID :	13756138
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.18
TPSA :	26.3 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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.208 mg/ml ; 0.000786 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0605 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.023 mg/ml ; 0.0000867 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Danger	Class:	3
Precautionary Statements:	P264-P271-P302+P352-P305+P351+P338-P362-P374-P380-P403+P233-P501	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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