5-Methyl-2-phenylhex-2-enal

Introduction

CAS No. :	21834-92-4	MDL No. :	MFCD00036615
Formula :	C13H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	188.27	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.77
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) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	3.61
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.116 mg/ml ; 0.000618 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0671 mg/ml ; 0.000356 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0407 mg/ml ; 0.000216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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

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