32664-14-5 2-(4-Bromophenyl)-4,4-dimethyl-4,5-dihydrooxazole

Introduction

CAS No. :	32664-14-5	MDL No. :	MFCD00808378
Formula :	C11H12BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GXWMQSSSRSHOBL-UHFFFAOYSA-N
M.W :	254.12	Pubchem ID :	403395
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.36
TPSA :	21.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	4.1
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.103 mg/ml ; 0.000405 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.361 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00608 mg/ml ; 0.0000239 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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