(4-Butoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)(2,6-difluoro-4-methylphenyl)methanone

Introduction

CAS No. :	582315-72-8	MDL No. :	MFCD22420825
Formula :	C18H17F2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCFMWQIQBVZOQR-UHFFFAOYSA-N
M.W :	345.34	Pubchem ID :	135402864
Synonyms :		Chemical Name :	(4-Butoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)(2,6-difluoro-4-methylphenyl)methanone

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.28
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.56
TPSA :	67.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	5.36
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.0105 mg/ml ; 0.0000304 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.08
Solubility :	0.0029 mg/ml ; 0.00000841 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.26
Solubility :	0.0000192 mg/ml ; 0.0000000555 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

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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