1,3-Dihydrofuro[3,4-c]pyridine hydrochloride

Introduction

CAS No. :	2139294-73-6	MDL No. :	MFCD31619097
Formula :	C7H8ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPUDCIVQNSYXHI-UHFFFAOYSA-N
M.W :	157.60	Pubchem ID :	132472399
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.11
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.41 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	18.6 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.85 mg/ml ; 0.0054 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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