1,6-Dichlorohexane

Introduction

CAS No. :	2163-00-0	MDL No. :	MFCD00001020
Formula :	C6H12Cl2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVISMSJCKCDOPU-UHFFFAOYSA-N
M.W :	155.07	Pubchem ID :	16551
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.55
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.851 mg/ml ; 0.00549 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.492 mg/ml ; 0.00317 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0463 mg/ml ; 0.000299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Danger	Class:	9
Precautionary Statements:	P210-P264-P273-P280-P301+P310-P302+P352-P312-P331-P332+P313-P370+P378-P391-P403+P235-P405-P501	UN#:	3082
Hazard Statements:	H227-H303-H304-H315-H411	Packing Group:	Ⅲ
GHS Pictogram:

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