(1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropyl)methanol

Introduction

CAS No. :	1220219-36-2	MDL No. :	MFCD18383801
Formula :	C16H23BO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WLKBNPVGNWGUSP-UHFFFAOYSA-N
M.W :	274.16	Pubchem ID :	59535348
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.24
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 :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.135 mg/ml ; 0.000491 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.158 mg/ml ; 0.000578 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00622 mg/ml ; 0.0000227 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.04

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

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