2-Methoxy-5-(3,4,5-trimethoxyphenethyl)phenol

Introduction

CAS No. :	95041-90-0	MDL No. :	MFCD06795132
Formula :	C18H22O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXDFUVFNIAJEGM-UHFFFAOYSA-N
M.W :	318.36	Pubchem ID :	356759
Synonyms :	NSC 613744	Chemical Name :	2-Methoxy-5-(3,4,5-trimethoxyphenethyl)phenol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.69
TPSA :	57.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0284 mg/ml ; 0.0000891 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00877 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.64
Solubility :	0.000729 mg/ml ; 0.00000229 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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