1-Bromo-2,2-dimethylpropane

Introduction

CAS No. :	630-17-1	MDL No. :	MFCD00000209
Formula :	C5H11Br	Boiling Point :	-
Linear Structure Formula :	(CH3)3CCH2Br	InChI Key :	CQWYAXCOVZKLHY-UHFFFAOYSA-N
M.W :	151.04	Pubchem ID :	12415
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.76
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) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.577 mg/ml ; 0.00382 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.654 mg/ml ; 0.00433 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	0.708 mg/ml ; 0.00469 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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