6-Chlorohexan-1-ol

Introduction

CAS No. :	2009-83-8	MDL No. :	MFCD00002984
Formula :	C6H13ClO	Boiling Point :	-
Linear Structure Formula :	C2H5ClOCH2C3H6	InChI Key :	JNTPTNNCGDAGEJ-UHFFFAOYSA-N
M.W :	136.62	Pubchem ID :	74828
Synonyms :	1-Chloro-6-hexanol;1-Chloro-6-hydroxyhexane;6-Chlorohexanol	Chemical Name :	6-Chlorohexan-1-ol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.91
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	6.25 mg/ml ; 0.0457 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	3.47 mg/ml ; 0.0254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.655 mg/ml ; 0.0048 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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