1-Bromo-3,3-dimethylbutane

Introduction

CAS No. :	1647-23-0	MDL No. :	MFCD00060844
Formula :	C6H13Br	Boiling Point :	No data available
Linear Structure Formula :	BrCH2CH2C(CH3)3	InChI Key :	ROKZAMCDHKVZIQ-UHFFFAOYSA-N
M.W :	165.07	Pubchem ID :	137137
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.57
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.357 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.303 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.298 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P362-P403+P235	UN#:	1993
Hazard Statements:	H315-H319-H226	Packing Group:	Ⅲ
GHS Pictogram:

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