3,5,7-Trihydroxy-8-(3-methylbut-2-en-1-yl)-2-(4-(trifluoromethyl)phenyl)-4H-chromen-4-one

Introduction

CAS No. :	1446712-19-1	MDL No. :	MFCD28975329
Formula :	C21H17F3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXHMDMVBLQNMGP-UHFFFAOYSA-N
M.W :	406.35	Pubchem ID :	71621167
Synonyms :		Chemical Name :	3,5,7-Trihydroxy-8-(3-methylbut-2-en-1-yl)-2-(4-(trifluoromethyl)phenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.19
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	102.71
TPSA :	90.9 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	5.69
Log Po/w (WLOGP) :	6.26
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	5.3
Consensus Log Po/w :	4.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.09
Solubility :	0.000332 mg/ml ; 0.000000816 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.36
Solubility :	0.0000176 mg/ml ; 0.0000000432 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.48
Solubility :	0.000136 mg/ml ; 0.000000334 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.81

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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