2-Chloro-4-morpholinopyrimidine-5-carbaldehyde

Introduction

CAS No. :	1820740-39-3	MDL No. :	MFCD27991350
Formula :	C9H10ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGKSZDVQUGXYAX-UHFFFAOYSA-N
M.W :	227.65	Pubchem ID :	73012544
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.16
TPSA :	55.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	3.12 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	8.08 mg/ml ; 0.0355 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.884 mg/ml ; 0.00388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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