Tridecane

Introduction

CAS No. :	629-50-5	MDL No. :	MFCD00008979
Formula :	C13H28	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIYFAKIEWZDVMP-UHFFFAOYSA-N
M.W :	184.36	Pubchem ID :	12388
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.6
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) :	-2.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.03
Log Po/w (XLOGP3) :	6.66
Log Po/w (WLOGP) :	5.32
Log Po/w (MLOGP) :	5.67
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	5.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00558 mg/ml ; 0.0000303 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.46
Solubility :	0.0000636 mg/ml ; 0.000000345 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.11
Solubility :	0.00144 mg/ml ; 0.00000782 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	9
Precautionary Statements:	P210-P264-P280-P302+P352-P370+P378-P331-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310-P403+P235-P405-P501	UN#:	3082
Hazard Statements:	H227-H315-H319-H304-H410	Packing Group:	Ⅲ
GHS Pictogram:

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