(E)-1,2,4-Trimethoxy-5-(prop-1-en-1-yl)benzene

Introduction

CAS No. :	2883-98-9	MDL No. :	MFCD00064457
Formula :	C12H16O3	Boiling Point :	-
Linear Structure Formula :	(CH3O)3C6H2CHCHCH3	InChI Key :	RKFAZBXYICVSKP-AATRIKPKSA-N
M.W :	208.25	Pubchem ID :	636822
Synonyms :	α-Asarone;trans-Asarone;Etherophenol;Asaron;Asarone	Chemical Name :	(E)-1,2,4-Trimethoxy-5-(prop-1-en-1-yl)benzene

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.82
TPSA :	27.69 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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.184 mg/ml ; 0.000885 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.118 mg/ml ; 0.000568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.113 mg/ml ; 0.000545 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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