3,9-Dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-benzofuro[3,2-c]chromen-6-one

Introduction

CAS No. :	18642-23-4	MDL No. :	MFCD10566617
Formula :	C20H16O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YABIJLLNNFURIJ-UHFFFAOYSA-N
M.W :	336.34	Pubchem ID :	5281806
Synonyms :		Chemical Name :	3,9-Dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-benzofuro[3,2-c]chromen-6-one

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.15
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.53
TPSA :	83.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	4.56
Consensus Log Po/w :	3.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.25
Solubility :	0.00189 mg/ml ; 0.00000561 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.18
Solubility :	0.000223 mg/ml ; 0.000000664 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.26
Solubility :	0.000183 mg/ml ; 0.000000543 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

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

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