1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine

Introduction

CAS No. :	1048976-83-5	MDL No. :	MFCD11501654
Formula :	C18H26BNO2	Boiling Point :	No data available
Linear Structure Formula :	C6H5CH2NC5H7BO2C2(CH3)4	InChI Key :	SBZWAVVCJBBNSM-UHFFFAOYSA-N
M.W :	299.22	Pubchem ID :	49759214
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.45
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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0782 mg/ml ; 0.000261 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.232 mg/ml ; 0.000777 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.00407 mg/ml ; 0.0000136 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.66

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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