4-Bromo-1-butanol

Introduction

CAS No. :	33036-62-3	MDL No. :	MFCD00015387
Formula :	C4H9BrO	Boiling Point :	-
Linear Structure Formula :	Br(CH2)4OH	InChI Key :	-
M.W :	153.02	Pubchem ID :	-
Synonyms :		Chemical Name :	4-Bromo-1-butanol

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.37
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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	16.2 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	37.6 mg/ml ; 0.246 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.66 mg/ml ; 0.0174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P302+P352-P305+P351+P338	UN#:	1987
Hazard Statements:	H315-H319-H335-H225	Packing Group:	Ⅱ
GHS Pictogram:

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