4-Chlorobutan-1-ol

Introduction

CAS No. :	928-51-8	MDL No. :	MFCD00002967
Formula :	C4H9ClO	Boiling Point :	-
Linear Structure Formula :	Cl(CH2)4OH	InChI Key :	HXHGULXINZUGJX-UHFFFAOYSA-N
M.W :	108.57	Pubchem ID :	13569
Synonyms :		Chemical Name :	4-Chlorobutan-1-ol

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 :	27.3
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	15.3 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	15.1 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	3.64 mg/ml ; 0.0335 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P233-P234-P240-P241-P242-P243-P261-P264-P270-P271-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P390-P403+P233-P403+P235-P405-P406-P501	UN#:	2924
Hazard Statements:	H226-H290-H302-H314-H335-H351	Packing Group:	Ⅲ
GHS Pictogram:

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