4-Chloro-2-methylbenzofuro[3,2-d]pyrimidine

Introduction

CAS No. :	39786-40-8	MDL No. :	MFCD01202941
Formula :	C11H7ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXGXMTZNONDUMY-UHFFFAOYSA-N
M.W :	218.64	Pubchem ID :	603361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.09
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.29
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0233 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0284 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.23
Solubility :	0.00129 mg/ml ; 0.00000592 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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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