3-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

Introduction

CAS No. :	1032758-99-8	MDL No. :	MFCD12923405
Formula :	C11H16BClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HDGMGELKCLHFIL-UHFFFAOYSA-N
M.W :	254.52	Pubchem ID :	59619973
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.13
TPSA :	57.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.286 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.282 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0331 mg/ml ; 0.00013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

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

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