6-Methoxy-2-methyl-1H-benzo[de]isoquinoline-1,3(2H)-dione

Introduction

CAS No. :	3271-05-4	MDL No. :	MFCD00438693
Formula :	C14H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNUWYNDMLFVRBU-UHFFFAOYSA-N
M.W :	241.24	Pubchem ID :	18640
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.92
TPSA :	48.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.175 mg/ml ; 0.000725 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.414 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.00831 mg/ml ; 0.0000344 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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