N,N-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

Introduction

CAS No. :	1032759-30-0	MDL No. :	MFCD07368238
Formula :	C12H20BN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RMPRVJCNMPFBCX-UHFFFAOYSA-N
M.W :	249.12	Pubchem ID :	16414215
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.71
TPSA :	47.48 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 :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.721 mg/ml ; 0.00289 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.37 mg/ml ; 0.00549 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.107 mg/ml ; 0.000429 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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

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