1-Bromo-2-methylpropan-2-ol

Introduction

CAS No. :	38254-49-8	MDL No. :	MFCD20621218
Formula :	C4H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OBOTXOMQYNJWJJ-UHFFFAOYSA-N
M.W :	153.02	Pubchem ID :	547846
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.41
TPSA :	20.23 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	7.63 mg/ml ; 0.0499 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	17.9 mg/ml ; 0.117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	6.56 mg/ml ; 0.0429 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P280-P303+P361+P353-P305+P351+P338-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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