(E)-7-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-2H-chromen-2-one

Introduction

CAS No. :	495-02-3	MDL No. :	MFCD00075948
Formula :	C19H22O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSDDHGSKLOSQFK-RVDMUPIBSA-N
M.W :	298.38	Pubchem ID :	1550607
Synonyms :	7-Geranyloxycoumarin	Chemical Name :	(E)-7-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.29
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.96
Log Po/w (XLOGP3) :	5.1
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	5.13
Consensus Log Po/w :	4.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00428 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.67
Solubility :	0.000635 mg/ml ; 0.00000213 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.9
Solubility :	0.000378 mg/ml ; 0.00000127 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.43

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

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