4-(1H-Pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

Introduction

CAS No. :	341998-55-8	MDL No. :	MFCD18259745
Formula :	C11H9N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQHSJJZIICGOIX-UHFFFAOYSA-N
M.W :	211.22	Pubchem ID :	11637090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.52
TPSA :	80.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.942 mg/ml ; 0.00446 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.38 mg/ml ; 0.00652 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.00986 mg/ml ; 0.0000467 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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