5-(2,5-Dimethyl-4-(prop-1-en-1-yl)phenoxy)-2,2-dimethylpentanoic acid

Introduction

CAS No. :	500904-61-0	MDL No. :	MFCD19440871
Formula :	C18H26O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWBXHPOXWIJOJR-SOFGYWHQSA-N
M.W :	290.40	Pubchem ID :	10214830
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.12
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	4.83
Consensus Log Po/w :	4.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0117 mg/ml ; 0.0000403 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.48
Solubility :	0.000966 mg/ml ; 0.00000333 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.79
Solubility :	0.00467 mg/ml ; 0.0000161 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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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