3,3'-Carbonylbis(7-(dibutylamino)-2H-chromen-2-one)

Introduction

CAS No. :	190605-10-8	MDL No. :	MFCD28579820
Formula :	C35H44N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCNRIKGRQSBQQB-UHFFFAOYSA-N
M.W :	572.73	Pubchem ID :	22926512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.46
Num. rotatable bonds :	16
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	174.5
TPSA :	83.97 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.69
Log Po/w (XLOGP3) :	8.91
Log Po/w (WLOGP) :	7.94
Log Po/w (MLOGP) :	4.4
Log Po/w (SILICOS-IT) :	8.63
Consensus Log Po/w :	7.12

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.3
Solubility :	0.00000287 mg/ml ; 0.000000005 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.56
Solubility :	0.0000000158 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.1
Solubility :	0.0000000005 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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