3-Methyl-3-phenylbutanal

Introduction

CAS No. :	6325-41-3	MDL No. :	MFCD00156879
Formula :	C11H14O	Boiling Point :	-
Linear Structure Formula :	CH3CH(C6H5)CH2CH2CHO	InChI Key :	COUZAGXGXFTWTH-UHFFFAOYSA-N
M.W :	162.23	Pubchem ID :	232459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.72
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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.198 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.15 mg/ml ; 0.000927 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0444 mg/ml ; 0.000274 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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