3-(3,5-Dimethyl-4-(3-(3-methylisoxazol-5-yl)propoxy)phenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

Introduction

CAS No. :	153168-05-9	MDL No. :	MFCD00923611
Formula :	C18H18F3N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KQOXLKOJHVFTRN-UHFFFAOYSA-N
M.W :	381.35	Pubchem ID :	1684
Synonyms :	VP 63843;Win 63843;Pleconaril, Picovir.;SR-63843;SR-263843;Picovir;APO-P001	Chemical Name :	3-(3,5-Dimethyl-4-(3-(3-methylisoxazol-5-yl)propoxy)phenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.39
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.29
TPSA :	74.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.85
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	5.83
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	5.43
Consensus Log Po/w :	4.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00309 mg/ml ; 0.0000081 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.9
Solubility :	0.000477 mg/ml ; 0.00000125 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.68
Solubility :	0.00000793 mg/ml ; 0.0000000208 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.34

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301-H413	Packing Group:	Ⅲ
GHS Pictogram:

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