927689-69-8 (4S,5R)-4-(Fluoromethyl)-5-(4-iodophenyl)-2-phenyl-4,5-dihydrooxazole

Introduction

CAS No. :	927689-69-8	MDL No. :	MFCD27977270
Formula :	C16H13FINO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEGNHTCFXLYIJK-HUUCEWRRSA-N
M.W :	381.18	Pubchem ID :	68350479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.07
TPSA :	21.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	4.02
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	4.39
Log Po/w (SILICOS-IT) :	5.35
Consensus Log Po/w :	4.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00397 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0254 mg/ml ; 0.0000667 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.63
Solubility :	0.0000898 mg/ml ; 0.000000236 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.95

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

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