3-Cyano-7-ethoxycoumarin

Introduction

CAS No. :	117620-77-6	MDL No. :	MFCD00467359
Formula :	C12H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	215.20	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.5
TPSA :	63.23 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.285 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.155 mg/ml ; 0.000722 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0125 mg/ml ; 0.0000579 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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