1-Tridecanol

Introduction

CAS No. :	112-70-9	MDL No. :	MFCD00004756
Formula :	C13H28O	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)12OH	InChI Key :	XFRVVPUIAFSTFO-UHFFFAOYSA-N
M.W :	200.36	Pubchem ID :	8207
Synonyms :	Tridecyl Alcohol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.77
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	5.49
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	4.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0307 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-5.67
Solubility :	0.000425 mg/ml ; 0.00000212 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.0056 mg/ml ; 0.0000279 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.96

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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