4-Chlorobenzofuro[3,2-d]pyrimidine

Introduction

CAS No. :	39876-88-5	MDL No. :	MFCD00763943
Formula :	C10H5ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ABRHSRPOYMSBOI-UHFFFAOYSA-N
M.W :	204.61	Pubchem ID :	609295
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.32
TPSA :	38.92 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 :	Yes
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0428 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0691 mg/ml ; 0.000338 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00296 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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