7-Phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

Introduction

CAS No. :	112665-43-7	MDL No. :
Formula :	C22H26O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBVKEHDGYSLCCC-UHFFFAOYSA-N
M.W :	354.44	Pubchem ID :	2449
Synonyms :	AA 2414;A-73001;CCRIS 8939.;Abbott 73001;ABT-001	Chemical Name :	7-Phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.41
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.62
TPSA :	71.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	5.47
Consensus Log Po/w :	4.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.0133 mg/ml ; 0.0000374 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.58
Solubility :	0.000941 mg/ml ; 0.00000266 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.000159 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.73

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H360	Packing Group:	Ⅲ
GHS Pictogram:

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