(2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol

Introduction

CAS No. :	1400755-07-8	MDL No. :	MFCD18729957
Formula :	C13H18BClO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HBLMMENVLOTBES-UHFFFAOYSA-N
M.W :	268.54	Pubchem ID :	86222908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.06
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.138 mg/ml ; 0.000514 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.207 mg/ml ; 0.00077 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.00968 mg/ml ; 0.0000361 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

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

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