2-Butyloct-2-enal

Introduction

CAS No. :	13019-16-4	MDL No. :	MFCD23701665
Formula :	C12H22O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LYGMPIZYNJGJKP-BENRWUELSA-N
M.W :	182.30	Pubchem ID :	5362697
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.52
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) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	4.5
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.0963 mg/ml ; 0.000528 mol/l
Class :	Soluble
Log S (Ali) :	-4.58
Solubility :	0.0048 mg/ml ; 0.0000263 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0543 mg/ml ; 0.000298 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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