143878-29-9 Methyl 4-acetamido-5-chloro-2,3-dihydrobenzofuran-7-carboxylate

Introduction

CAS No. :	143878-29-9	MDL No. :	MFCD22381061
Formula :	C12H12ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCPRNYGRYCDBOM-UHFFFAOYSA-N
M.W :	269.68	Pubchem ID :	10635698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.39
TPSA :	64.63 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.872 mg/ml ; 0.00324 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.764 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0458 mg/ml ; 0.00017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

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

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