Undecanal

Introduction

CAS No. :	112-44-7	MDL No. :	MFCD00007016
Formula :	C11H22O	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)8CH2CHO	InChI Key :	KMPQYAYAQWNLME-UHFFFAOYSA-N
M.W :	170.29	Pubchem ID :	8186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.19
TPSA :	17.07 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) :	-4.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	4.34
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.157 mg/ml ; 0.00092 mol/l
Class :	Soluble
Log S (Ali) :	-4.41
Solubility :	0.00658 mg/ml ; 0.0000386 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0239 mg/ml ; 0.00014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H315	Packing Group:	N/A
GHS Pictogram:

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