4-Amino-6-chloro-2-methylpyrimidine-5-carbonitrile

Introduction

CAS No. :	76574-37-3	MDL No. :	MFCD07761831
Formula :	C6H5ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCKHTMVNHANHKZ-UHFFFAOYSA-N
M.W :	168.58	Pubchem ID :	55252691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.13
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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.998 mg/ml ; 0.00592 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.348 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.709 mg/ml ; 0.00421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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