1350653-24-5|5-Fluoro-1-(2-fluorobenzyl)-3-iodo-1H-pyrazolo[3,4-b]pyridine

Introduction

CAS No. :	1350653-24-5	MDL No. :	MFCD28502338
Formula :	C13H8F2IN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGHFTIKMLOOOSM-UHFFFAOYSA-N
M.W :	371.12	Pubchem ID :	58065602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.91
TPSA :	30.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00767 mg/ml ; 0.0000207 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.64
Solubility :	0.0848 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.09
Solubility :	0.000302 mg/ml ; 0.000000815 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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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