4-((1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)oxy)benzonitrile

Introduction

CAS No. :	906673-24-3	MDL No. :	MFCD17169940
Formula :	C14H10BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	USZAGAREISWJDP-UHFFFAOYSA-N
M.W :	251.05	Pubchem ID :	44591583
Synonyms :	AN-2728;PF-06930164;Crisaborole, Eucrisa	Chemical Name :	4-((1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)oxy)benzonitrile

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.27
TPSA :	62.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.197 mg/ml ; 0.000785 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.188 mg/ml ; 0.000749 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.015 mg/ml ; 0.0000597 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.17

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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