2,5-dichloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

Introduction

CAS No. :	543712-81-8	MDL No. :	MFCD12406889
Formula :	C8H7Cl2N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXEYORGOYODCOD-UHFFFAOYSA-N
M.W :	244.08	Pubchem ID :	11402272
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.71
TPSA :	66.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0849 mg/ml ; 0.000348 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0445 mg/ml ; 0.000182 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.00504 mg/ml ; 0.0000207 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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