Decyl aldehyde

Introduction

CAS No. :	112-31-2	MDL No. :	MFCD00007031
Formula :	C10H20O	Boiling Point :	-
Linear Structure Formula :	C5H10C4H9CHO	InChI Key :	KSMVZQYAVGTKIV-UHFFFAOYSA-N
M.W :	156.27	Pubchem ID :	8175
Synonyms :	Decyl aldehyde;Capraldehyde;Decylic aldehyde.;Caprinic aldehyde;Caprinaldehyde;Capric aldehyde;1-Decyl aldehyde;1-Decanal;Decaldehyde;Decanaldehyde	Chemical Name :	Decyl aldehyde

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.38
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.33 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0219 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0567 mg/ml ; 0.000363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.62

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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