2-Hexyl-3-phenylacrylaldehyde

Introduction

CAS No. :	101-86-0	MDL No. :	MFCD00006989
Formula :	C15H20O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUUHFMWKWLOQMM-NTCAYCPXSA-N
M.W :	216.32	Pubchem ID :	1550884
Synonyms :		Chemical Name :	2-Hexyl-3-phenylacrylaldehyde

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.38
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) :	-4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	4.78
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	4.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0212 mg/ml ; 0.0000982 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.87
Solubility :	0.00292 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00303 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P272-P264-P280-P302+P352-P312-P337+P313-P305+P351+P338-P362+P364-P333+P313	UN#:	N/A
Hazard Statements:	H303-H315-H319-H317	Packing Group:	N/A
GHS Pictogram:

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