3-(4-(tert-Butyl)phenyl)-2-methylpropanal

Introduction

CAS No. :	80-54-6	MDL No. :	MFCD00047655
Formula :	C14H20O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDQFDHOLCGWZPU-UHFFFAOYSA-N
M.W :	204.31	Pubchem ID :	228987
Synonyms :		Chemical Name :	3-(4-(tert-Butyl)phenyl)-2-methylpropanal

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.3
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0549 mg/ml ; 0.000269 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0248 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.0081 mg/ml ; 0.0000396 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.71

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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