5-Methyl-3,4-diphenylisoxazole

Introduction

CAS No. :	37928-17-9	MDL No. :	MFCD18449672
Formula :	C16H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZXIRUKJWLADSJS-UHFFFAOYSA-N
M.W :	235.28	Pubchem ID :	9991673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.34
TPSA :	26.03 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) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.00887 mg/ml ; 0.0000377 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.31
Solubility :	0.0115 mg/ml ; 0.0000489 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.67
Solubility :	0.0000507 mg/ml ; 0.000000215 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.13

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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