6-Chloro-2-(trichloromethyl)-4H-chromen-4-one

Introduction

CAS No. :	133406-29-8	MDL No. :	MFCD00760793
Formula :	C10H4Cl4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTDHYMSVCBGQJF-UHFFFAOYSA-N
M.W :	297.95	Pubchem ID :	867466
Synonyms :		Chemical Name :	6-Chloro-2-(trichloromethyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.73
TPSA :	30.21 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) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.00992 mg/ml ; 0.0000333 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.13
Solubility :	0.0221 mg/ml ; 0.0000743 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.11
Solubility :	0.000229 mg/ml ; 0.000000769 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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