1-(4-(tert-Butyl)phenyl)-3-(4-methoxyphenyl)propane-1,3-dione

Introduction

CAS No. :	70356-09-1	MDL No. :	MFCD00210252
Formula :	C20H22O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNEFYCZVKIDDMS-UHFFFAOYSA-N
M.W :	310.39	Pubchem ID :	51040
Synonyms :	BF2AVB;BMDBM;Avobenzone, Avobenzonum, Parsol 1789, Parsol1789, Parsol-1789, HSDB 7423, HSDB-7423, HSDB7423;Butyl methoxydibenzoylmethane	Chemical Name :	1-(4-(tert-Butyl)phenyl)-3-(4-methoxyphenyl)propane-1,3-dione

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.11
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00548 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.4
Solubility :	0.00123 mg/ml ; 0.00000397 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.54
Solubility :	0.0000899 mg/ml ; 0.00000029 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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