9-((3-Methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one

Introduction

CAS No. :	482-44-0	MDL No. :	MFCD00016881
Formula :	C16H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLOOJGVNMBJLLR-UHFFFAOYSA-N
M.W :	270.28	Pubchem ID :	10212
Synonyms :	Ammidin;Marmelosin;NSC 402949;8-Isopentenyloxypsoralene;8-Isoamylenoxypsoralen;Pentosalen	Chemical Name :	9-((3-Methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.5
TPSA :	52.58 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) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0268 mg/ml ; 0.0000991 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.29
Solubility :	0.0139 mg/ml ; 0.0000516 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.000833 mg/ml ; 0.00000308 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

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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