5-Cyclopropyl-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine

Introduction

CAS No. :	256376-24-6	MDL No. :	MFCD06411391
Formula :	C20H17FN6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATOAHNRJAXSBOR-UHFFFAOYSA-N
M.W :	360.39	Pubchem ID :	9798973
Synonyms :		Chemical Name :	5-Cyclopropyl-2-(1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.13
TPSA :	82.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0172 mg/ml ; 0.0000479 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.0122 mg/ml ; 0.0000339 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.88
Solubility :	0.0000475 mg/ml ; 0.000000132 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

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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