4-Methoxy-1H-pyrazolo[3,4-b]pyridine

Introduction

CAS No. :	119368-03-5	MDL No. :	MFCD11846316
Formula :	C7H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUZLSGCBTXRFGB-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	14410890
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.38
TPSA :	50.8 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.35 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	5.44 mg/ml ; 0.0365 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.336 mg/ml ; 0.00225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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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