3-(Isoxazol-5-yl)aniline

Introduction

CAS No. :	832740-15-5	MDL No. :	MFCD05667181
Formula :	C9H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBFVFIPIWPLRNB-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	16640638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.34
TPSA :	52.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.81 mg/ml ; 0.00506 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.44 mg/ml ; 0.00901 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.066 mg/ml ; 0.000412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P280	UN#:	N/A
Hazard Statements:	H319-H317	Packing Group:	N/A
GHS Pictogram:

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