(S)-3-(4-(2-Chloro-5-iodobenzyl)phenoxy)tetrahydrofuran

Introduction

CAS No. :	915095-94-2	MDL No. :	MFCD28098707
Formula :	C17H16ClIO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLUHNGIWRCCQMQ-INIZCTEOSA-N
M.W :	414.67	Pubchem ID :	15941210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.51
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	5.14
Log Po/w (WLOGP) :	4.7
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	5.81
Consensus Log Po/w :	4.72

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.81
Solubility :	0.000645 mg/ml ; 0.00000156 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.27
Solubility :	0.00221 mg/ml ; 0.00000534 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.15
Solubility :	0.0000292 mg/ml ; 0.0000000703 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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