6H-Benzo[c]chromen-6-one

Introduction

CAS No. :	2005-10-9	MDL No. :	MFCD00027376
Formula :	C13H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVKNXKLYVUVOCV-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	16173
Synonyms :		Chemical Name :	6H-Benzo[c]chromen-6-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.99
TPSA :	30.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0427 mg/ml ; 0.000218 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.0896 mg/ml ; 0.000457 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00101 mg/ml ; 0.00000513 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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