4-((4-Amino-6-chloropyrimidin-2-yl)amino)benzonitrile

Introduction

CAS No. :	1398507-08-8	MDL No. :	MFCD24682776
Formula :	C11H8ClN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIFUACDBVMFQGM-UHFFFAOYSA-N
M.W :	245.67	Pubchem ID :	71465001
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.71
TPSA :	87.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.131 mg/ml ; 0.000535 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0315 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.0066 mg/ml ; 0.0000269 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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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