3,5-Dibromo-1H-pyrazolo[3,4-c]pyridine

Introduction

CAS No. :	1357946-78-1	MDL No. :	MFCD22380434
Formula :	C6H3Br2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPMZFUHPYDXSNV-UHFFFAOYSA-N
M.W :	276.92	Pubchem ID :	97046719
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.29
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0485 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.247 mg/ml ; 0.000892 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0159 mg/ml ; 0.0000574 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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