4-((1R,2S)-2-(4-Allyl-2,6-dimethoxyphenoxy)-1-hydroxypropyl)-2-methoxyphenol

Introduction

CAS No. :	171485-39-5	MDL No. :	MFCD13195532
Formula :	C21H26O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULZFTGWWPHYLGI-RBZFPXEDSA-N
M.W :	374.43	Pubchem ID :	21636106
Synonyms :		Chemical Name :	4-((1R,2S)-2-(4-Allyl-2,6-dimethoxyphenoxy)-1-hydroxypropyl)-2-methoxyphenol

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.8
TPSA :	77.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0192 mg/ml ; 0.0000512 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00284 mg/ml ; 0.0000076 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00255 mg/ml ; 0.00000682 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.94

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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