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

Introduction

CAS No. :	1186608-73-0	MDL No. :	MFCD13193614
Formula :	C7H8N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YMIOCQRPGZZJIL-UHFFFAOYSA-N
M.W :	148.17	Pubchem ID :	47002169
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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	2.93 mg/ml ; 0.0198 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.36 mg/ml ; 0.0294 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 :	1.8

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

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