77232-38-3 4-(Pyrimidin-2-yl)benzaldehyde

Introduction

CAS No. :	77232-38-3	MDL No. :	MFCD08056282
Formula :	C11H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUYLMPWKVWDXBE-UHFFFAOYSA-N
M.W :	184.19	Pubchem ID :	12703722
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.86
TPSA :	42.85 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.877 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	2.72 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.014 mg/ml ; 0.0000762 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317-H319	Packing Group:	N/A
GHS Pictogram:

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