2-Aminopyrimidine-5-carbaldehyde hydrate

Introduction

CAS No. :	1588441-19-3	MDL No. :	MFCD23703063
Formula :	C5H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHVPVNJOQMPONA-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	71464028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.87
TPSA :	78.1 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) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	-1.16
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	-2.08
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	-0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	61.3 mg/ml ; 0.434 mol/l
Class :	Very soluble
Log S (Ali) :	0.01
Solubility :	145.0 mg/ml ; 1.03 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	8.97 mg/ml ; 0.0635 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

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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