Trans-3-(4-hydroxy-3-methoxyphenyl)acrylic acid

Introduction

CAS No. :	537-98-4	MDL No. :	MFCD00004400
Formula :	C10H10O4	Boiling Point :	-
Linear Structure Formula :	((CH3O)(OH)C6H3)CHCHC(O)OH	InChI Key :	KSEBMYQBYZTDHS-HWKANZROSA-N
M.W :	194.18	Pubchem ID :	445858
Synonyms :	Trans-Ferulic Acid;(E)-Coniferic acid	Chemical Name :	Trans-3-(4-hydroxy-3-methoxyphenyl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.63
TPSA :	66.76 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.49 mg/ml ; 0.00768 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.586 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	7.43 mg/ml ; 0.0383 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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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