N-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine

Introduction

CAS No. :	913067-91-1	MDL No. :	MFCD09834730
Formula :	C15H20BN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIHAVMAMDKOAGT-UHFFFAOYSA-N
M.W :	285.15	Pubchem ID :	16086139
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.47
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.32
TPSA :	56.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0688 mg/ml ; 0.000241 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0596 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00124 mg/ml ; 0.00000435 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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