8-(Phenylmethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene

Introduction

CAS No. :	1123661-15-3	MDL No. :	MFCD14582881
Formula :	C20H28BNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AQWMRAYHNZESJP-UHFFFAOYSA-N
M.W :	325.25	Pubchem ID :	67152040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
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 :	102.95
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0259 mg/ml ; 0.0000796 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.72
Solubility :	0.0617 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.00372 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.39

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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