Dodecane

Introduction

CAS No. :	112-40-3	MDL No. :	MFCD00008969
Formula :	C12H26	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)10CH3	InChI Key :	SNRUBQQJIBEYMU-UHFFFAOYSA-N
M.W :	170.33	Pubchem ID :	8182
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.8
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	6.1
Log Po/w (WLOGP) :	4.93
Log Po/w (MLOGP) :	5.4
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	4.94

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0122 mg/ml ; 0.0000716 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.88
Solubility :	0.000224 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00343 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P210-P280-P301+P310-P331-P370+P378-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H304	Packing Group:	N/A
GHS Pictogram:

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