4-(4-Bromo-3-(1,3-dioxolan-2-yl)phenoxy)benzonitrile

Introduction

CAS No. :	1217366-74-9	MDL No. :	MFCD28134561
Formula :	C16H12BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYBDMDIHPQNASE-UHFFFAOYSA-N
M.W :	346.18	Pubchem ID :	86280285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.01
TPSA :	51.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0185 mg/ml ; 0.0000535 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.03
Solubility :	0.0326 mg/ml ; 0.0000943 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.64
Solubility :	0.0008 mg/ml ; 0.00000231 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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