(E)-1-(3,5-Dimethoxystyryl)-2,4-dimethoxybenzene

Introduction

CAS No. :	24144-92-1	MDL No. :	MFCD03428621
Formula :	C18H20O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDBCWSHYEQUBLW-AATRIKPKSA-N
M.W :	300.35	Pubchem ID :	5354004
Synonyms :	(E)-2,3',4,5'-tetramethoxystilbene;2,3',4,5'-Tetramethoxystilbene	Chemical Name :	(E)-1-(3,5-Dimethoxystyryl)-2,4-dimethoxybenzene

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.78
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.85
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0158 mg/ml ; 0.0000525 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00827 mg/ml ; 0.0000275 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.000941 mg/ml ; 0.00000313 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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