3-Chloro-4-morpholinophenylboronic Acid Pinacol Ester

Introduction

CAS No. :	1361110-63-5	MDL No. :	MFCD18070979
Formula :	C16H23BClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SKJAWVMUHVUHMM-UHFFFAOYSA-N
M.W :	323.62	Pubchem ID :	56965741
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.65
TPSA :	30.93 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0332 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0786 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.78
Solubility :	0.00543 mg/ml ; 0.0000168 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.15

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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