(3-Aminobenzofuran-2-yl)(3,4-dimethoxyphenyl)methanone

Introduction

CAS No. :	733790-97-1	MDL No. :	MFCD04636552
Formula :	C17H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTSIFOMCTCZFPC-UHFFFAOYSA-N
M.W :	297.31	Pubchem ID :	2475030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.48
TPSA :	74.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0141 mg/ml ; 0.0000474 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00251 mg/ml ; 0.00000845 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.64
Solubility :	0.000683 mg/ml ; 0.0000023 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

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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