1,3-Bis(2-methoxyphenoxy)propan-2-ol

Introduction

CAS No. :	16929-60-5	MDL No. :	MFCD01697245
Formula :	C17H20O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSNCGCIXFDVLFP-UHFFFAOYSA-N
M.W :	304.34	Pubchem ID :	97669
Synonyms :		Chemical Name :	1,3-Bis(2-methoxyphenoxy)propan-2-ol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.71
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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.108 mg/ml ; 0.000356 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0492 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00365 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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

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