6-Methyl-1H-pyrazolo[3,4-b]pyridin-3-amine

Introduction

CAS No. :	79173-38-9	MDL No. :	MFCD00456552
Formula :	C7H8N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ICQJGRLWSLEFFW-UHFFFAOYSA-N
M.W :	148.17	Pubchem ID :	768687
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.26
TPSA :	67.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	0.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	1.81 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	1.98 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.421 mg/ml ; 0.00284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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