2-Amino-4,6-dichloropyrimidine-5-carbonitrile

Introduction

CAS No. :	1277179-33-5	MDL No. :	MFCD20727436
Formula :	C5H2Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGPXXWQEKARQTD-UHFFFAOYSA-N
M.W :	189.00	Pubchem ID :	53342168
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.17
TPSA :	75.59 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.824 mg/ml ; 0.00436 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.381 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.46 mg/ml ; 0.00243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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