2-(2-Aminopyrimidin-5-yl)benzaldehyde

Introduction

CAS No. :	914349-52-3	MDL No. :	MFCD05864832
Formula :	C11H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWJYEVPDHFSBMD-UHFFFAOYSA-N
M.W :	199.21	Pubchem ID :	45036854
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.26
TPSA :	68.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.49 mg/ml ; 0.00746 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	2.12 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0343 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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