3,5-Dimethoxy-4-hydroxycinnamic acid

Introduction

CAS No. :	530-59-6	MDL No. :	MFCD00004401
Formula :	C11H12O5	Boiling Point :	-
Linear Structure Formula :	C6H5C2H2CO2HO3C2H4	InChI Key :	PCMORTLOPMLEFB-ONEGZZNKSA-N
M.W :	224.21	Pubchem ID :	637775
Synonyms :	Sinapic acid;NSC 59261	Chemical Name :	3,5-Dimethoxy-4-hydroxycinnamic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.12
TPSA :	75.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.54 mg/ml ; 0.00686 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.488 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	6.33 mg/ml ; 0.0282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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