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

Introduction

CAS No. :	900503-08-4	MDL No. :	MFCD22380007
Formula :	C18H30BNO4	Boiling Point :	No data available
Linear Structure Formula :	(CH3)3CCO2NC5H5(CH2)2BO2C2(CH3)4	InChI Key :	JNHGCLCLMOCPCQ-UHFFFAOYSA-N
M.W :	335.25	Pubchem ID :	53393373
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.4
TPSA :	48.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.106 mg/ml ; 0.000316 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0843 mg/ml ; 0.000251 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.409 mg/ml ; 0.00122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.74

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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