N,N-Dimethyl-1-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine

Introduction

CAS No. :	129636-11-9	MDL No. :	MFCD09746201
Formula :	C15H24BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYNFIFQXALVLHC-UHFFFAOYSA-N
M.W :	261.17	Pubchem ID :	46739231
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.39
TPSA :	21.7 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.157 mg/ml ; 0.000601 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.369 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00798 mg/ml ; 0.0000305 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.07

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

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