1-(3,3-Dimethylbutyl)-3-(2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ure

Introduction

CAS No. :	1454682-74-6	MDL No. :	MFCD30183445
Formula :	C20H32BFN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFNHXYBUOCXLSH-UHFFFAOYSA-N
M.W :	378.29	Pubchem ID :	89809537
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.12
TPSA :	59.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.46
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00759 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.43
Solubility :	0.0014 mg/ml ; 0.00000371 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.67
Solubility :	0.00008 mg/ml ; 0.000000211 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.77

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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