2-(2-Methyl-2H-tetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Introduction

CAS No. :	1056039-83-8	MDL No. :	MFCD18382903
Formula :	C13H18BN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VOEFRGFXMMXFGK-UHFFFAOYSA-N
M.W :	287.13	Pubchem ID :	42631247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.79
TPSA :	74.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.311 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.345 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0465 mg/ml ; 0.000162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.37

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P501-P270-P240-P210-P241-P264-P280-P370+P378-P301+P312+P330	UN#:	1325
Hazard Statements:	H302-H228	Packing Group:	Ⅲ
GHS Pictogram:

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