5-Bromo-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine

Introduction

CAS No. :	1150164-92-3	MDL No. :	MFCD12026034
Formula :	C10H10BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	252.11	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.99
TPSA :	30.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0651 mg/ml ; 0.000258 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.285 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0164 mg/ml ; 0.0000652 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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