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

Introduction

CAS No. :	72583-83-6	MDL No. :	MFCD04117796
Formula :	C7H8N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SHBCCEDOUTZFFW-UHFFFAOYSA-N
M.W :	148.17	Pubchem ID :	278147
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 :	1.0
Molar Refractivity :	43.19
TPSA :	56.73 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.15 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	8.31 mg/ml ; 0.0561 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	2.82 mg/ml ; 0.019 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P305+P351+P338-P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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