3,3-Dimethyl-3,4-dihydro-1H-furo[3,4-b]indol-1-one

Introduction

CAS No. :	139927-26-7	MDL No. :	MFCD25460335
Formula :	C12H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUQMLSKLAUMFEM-UHFFFAOYSA-N
M.W :	201.22	Pubchem ID :	15025607
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.12
TPSA :	42.09 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.281 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.489 mg/ml ; 0.00243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0118 mg/ml ; 0.0000586 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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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