7,8-Dihydro-6H-[1,3]dioxolo[4,5-e]isoindole hydrochloride

Introduction

CAS No. :	1998216-16-2	MDL No. :
Formula :	C9H10ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTCYIVTWNAIJEW-UHFFFAOYSA-N
M.W :	199.63	Pubchem ID :	122173516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.0
TPSA :	30.49 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.888 mg/ml ; 0.00445 mol/l
Class :	Soluble
Log S (Ali) :	-1.73
Solubility :	3.74 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.361 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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