4-Amino-5-chloro-2,3-dihydrobenzofuran-7-carboxamide

Introduction

CAS No. :	182808-16-8	MDL No. :	MFCD24638664
Formula :	C9H9ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXYQIWSECQYHAK-UHFFFAOYSA-N
M.W :	212.63	Pubchem ID :	54058480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.3
TPSA :	78.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.79 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	2.25 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.609 mg/ml ; 0.00286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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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