244768-32-9|4-((4-Chloropyrimidin-2-yl)amino)benzonitrile

Introduction

CAS No. :	244768-32-9	MDL No. :	MFCD08443699
Formula :	C11H7ClN4	Boiling Point :	No data available
Linear Structure Formula :	ClC4H2N3HC6H4CN	InChI Key :	QXCHAADSAYQDHL-UHFFFAOYSA-N
M.W :	230.65	Pubchem ID :	11195595
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.3
TPSA :	61.6 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0853 mg/ml ; 0.00037 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0451 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.0027 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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

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