(R)-9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one

Introduction

CAS No. :	482-25-7	MDL No. :	MFCD00468051
Formula :	C17H18O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKRPFNXROFUNDE-LLVKDONJSA-N
M.W :	334.32	Pubchem ID :	10211
Synonyms :	Byacangelicin	Chemical Name :	(R)-9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.83
TPSA :	102.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.356 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.157 mg/ml ; 0.00047 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.0114 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.1

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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