2,4-Diaminopyrimidine-5-carbonitrile

Introduction

CAS No. :	16462-27-4	MDL No. :	MFCD00085600
Formula :	C5H5N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYUQCQCQLDTRHQ-UHFFFAOYSA-N
M.W :	135.13	Pubchem ID :	282115
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.56
TPSA :	101.61 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.47
Log Po/w (MLOGP) :	-1.82
Log Po/w (SILICOS-IT) :	-0.52
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	14.0 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	4.72 mg/ml ; 0.0349 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	13.9 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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

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