tert-Butyl 5-bromovalerate

Introduction

CAS No. :	88987-42-2	MDL No. :	MFCD26398445
Formula :	C9H17BrO2	Boiling Point :	-
Linear Structure Formula :	CO2H(CH2)3CH2BrC4H8	InChI Key :	UYDIIUHJHUZDME-UHFFFAOYSA-N
M.W :	237.13	Pubchem ID :	545791
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.57
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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.758 mg/ml ; 0.00319 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.464 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.131 mg/ml ; 0.000552 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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