4,4-Difluoroisoquinoline-1,3(2H,4H)-dione

Introduction

CAS No. :	1443981-83-6	MDL No. :	MFCD24842768
Formula :	C9H5F2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CNHMPGXYLZDVCT-UHFFFAOYSA-N
M.W :	197.14	Pubchem ID :	71758215
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.39
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.1 mg/ml ; 0.00556 mol/l
Class :	Soluble
Log S (Ali) :	-1.96
Solubility :	2.15 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0486 mg/ml ; 0.000247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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