6-Undecanol

Introduction

CAS No. :	23708-56-7	MDL No. :	MFCD00021951
Formula :	C11H24O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBIXBBGRHOUVBB-UHFFFAOYSA-N
M.W :	172.31	Pubchem ID :	32045
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.15
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) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	4.28
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.144 mg/ml ; 0.000838 mol/l
Class :	Soluble
Log S (Ali) :	-4.42
Solubility :	0.00659 mg/ml ; 0.0000382 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.075 mg/ml ; 0.000436 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.75

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P280	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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