2-(Benzo[d][1,3]dioxol-5-yl)-1-methylquinolin-4(1H)-one

Introduction

CAS No. :	485-61-0	MDL No. :	MFCD00236478
Formula :	C17H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COBBNRKBTCBWQP-UHFFFAOYSA-N
M.W :	279.29	Pubchem ID :	353825
Synonyms :	Rutamine	Chemical Name :	2-(Benzo[d][1,3]dioxol-5-yl)-1-methylquinolin-4(1H)-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.97
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0247 mg/ml ; 0.0000883 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.67
Solubility :	0.0598 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.44
Solubility :	0.00102 mg/ml ; 0.00000366 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

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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