3-Bromo-1H-pyrazolo[3,4-b]pyridin-5-amine

Introduction

CAS No. :	1186608-71-8	MDL No. :	MFCD13193613
Formula :	C6H5BrN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXAFYEDQYAQTFQ-UHFFFAOYSA-N
M.W :	213.04	Pubchem ID :	56763819
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 :	2.0
Molar Refractivity :	45.99
TPSA :	67.59 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.678 mg/ml ; 0.00318 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.43 mg/ml ; 0.00669 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.195 mg/ml ; 0.000914 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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