2,3,6,7-Tetrahydrobenzo[1,2-b:4,5-b']difuran

Introduction

CAS No. :	81926-24-1	MDL No. :	MFCD08436969
Formula :	C10H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQBBCPKSALSCAP-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	10986562
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.13
TPSA :	18.46 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 :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.601 mg/ml ; 0.0037 mol/l
Class :	Soluble
Log S (Ali) :	-1.94
Solubility :	1.86 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.174 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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