56-05-3|2-Amino-4,6-dichloropyrimidine

Introduction

CAS No. :	56-05-3	MDL No. :	MFCD00006090
Formula :	C4H3Cl2N3	Boiling Point :	No data available
Linear Structure Formula :	H2NCNNCCHC(Cl)2	InChI Key :	JPZOAVGMSDSWSW-UHFFFAOYSA-N
M.W :	163.99	Pubchem ID :	65522
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.46
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.554 mg/ml ; 0.00338 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.535 mg/ml ; 0.00327 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.5 mg/ml ; 0.00305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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