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

Introduction

CAS No. :	627899-90-5	MDL No. :	MFCD09702395
Formula :	C17H28BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONRJKPSMQGEPHV-UHFFFAOYSA-N
M.W :	305.22	Pubchem ID :	24229609
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.53
TPSA :	30.93 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.077 mg/ml ; 0.000252 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0777 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00273 mg/ml ; 0.00000893 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.19

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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