2-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindolin-1-one

Introduction

CAS No. :	1221239-09-3	MDL No. :	MFCD18205310
Formula :	C15H20BNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IAKVXXCASRMULQ-UHFFFAOYSA-N
M.W :	273.14	Pubchem ID :	53407631
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.78
TPSA :	38.77 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.335 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	1.14 mg/ml ; 0.00418 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0189 mg/ml ; 0.0000693 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

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

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