2-Methyl-4-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)butan-2-ol

Introduction

CAS No. :	1362243-52-4	MDL No. :	MFCD18734391
Formula :	C17H27BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPRQXMVQOCPQHD-UHFFFAOYSA-N
M.W :	290.21	Pubchem ID :	118705118
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.31
TPSA :	38.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0497 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0323 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.0026 mg/ml ; 0.00000897 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.4

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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