Pyrimidine-4-carbaldehyde

Introduction

CAS No. :	2435-50-9	MDL No. :	MFCD03789624
Formula :	C5H4N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKULHRWWYCFJAB-UHFFFAOYSA-N
M.W :	108.10	Pubchem ID :	11412355
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.42
TPSA :	42.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	-1.08
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	12.7 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	49.8 mg/ml ; 0.46 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	3.15 mg/ml ; 0.0292 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P302+P352-P304+P340-P305+P351+P338-P312	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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