2-Hydroxy-6-((2-(1-isopropyl-1H-pyrazol-5-yl)pyridin-3-yl)methoxy)benzaldehyde

Introduction

CAS No. :	1446321-46-5	MDL No. :	MFCD29053764
Formula :	C19H19N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWCVZAQENIZVMY-UHFFFAOYSA-N
M.W :	337.37	Pubchem ID :	71602803
Synonyms :	GBT 440	Chemical Name :	2-Hydroxy-6-((2-(1-isopropyl-1H-pyrazol-5-yl)pyridin-3-yl)methoxy)benzaldehyde

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.72
TPSA :	77.24 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 :	Yes
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0623 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0366 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.0014 mg/ml ; 0.00000415 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.89

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

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