5H-[1,3]Dioxolo[4,5-f]indole

Introduction

CAS No. :	267-48-1	MDL No. :	MFCD00046910
Formula :	C9H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXCHORPNRVSDCD-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	260797
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.36
TPSA :	34.25 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.438 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.02 mg/ml ; 0.0063 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.152 mg/ml ; 0.000944 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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