(S)-2-(3,4,5-Trimethoxyphenyl)butanoic acid

Introduction

CAS No. :	195202-08-5	MDL No. :	MFCD06245370
Formula :	C13H18O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBULUDGUWZFLMO-VIFPVBQESA-N
M.W :	254.28	Pubchem ID :	2771669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.08
TPSA :	64.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.541 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.15 mg/ml ; 0.000589 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.254 mg/ml ; 0.001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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

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