1,2,3,4-Tetrahydrobenzofuro[2,3-c]pyridine hydrochloride

Introduction

CAS No. :	113411-62-4	MDL No. :	MFCD28099338
Formula :	C11H12ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLMXGJFAJZQRED-UHFFFAOYSA-N
M.W :	209.67	Pubchem ID :	13925236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.52
TPSA :	25.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	2.91
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) :	-3.23
Solubility :	0.124 mg/ml ; 0.000591 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.385 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0144 mg/ml ; 0.0000685 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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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