(Z)-2-Methoxy-5-(3,4,5-trimethoxystyryl)aniline

Introduction

CAS No. :	162705-07-9	MDL No. :	MFCD00937446
Formula :	C18H21NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QSAMWSFELUCKOA-WAYWQWQTSA-N
M.W :	315.36	Pubchem ID :	9796936
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.18
TPSA :	62.94 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0373 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (Ali) :	-4.4
Solubility :	0.0125 mg/ml ; 0.0000397 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.0023 mg/ml ; 0.00000728 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

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

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