123654-26-2|4-Amino-5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid

Introduction

CAS No. :	123654-26-2	MDL No. :	MFCD12923204
Formula :	C9H8ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KRMUVKSAOVLXLF-UHFFFAOYSA-N
M.W :	213.62	Pubchem ID :	10632401
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.16
TPSA :	72.55 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.08 mg/ml ; 0.00504 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.634 mg/ml ; 0.00297 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	1.01 mg/ml ; 0.00471 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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