3,8,9-Trihydroxy-6H-benzo[c]chromen-6-one

Introduction

CAS No. :	165393-06-6	MDL No. :	MFCD20275232
Formula :	C13H8O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHXMEXZVPJFAIJ-UHFFFAOYSA-N
M.W :	244.20	Pubchem ID :	60198001
Synonyms :		Chemical Name :	3,8,9-Trihydroxy-6H-benzo[c]chromen-6-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	66.06
TPSA :	90.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.165 mg/ml ; 0.000675 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0764 mg/ml ; 0.000313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.066 mg/ml ; 0.00027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

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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