5-Amino-3-phenylisoxazole

Introduction

CAS No. :	4369-55-5	MDL No. :	MFCD00464114
Formula :	C9H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLOHVVZZMMMDMM-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	261201
Synonyms :		Chemical Name :	5-Amino-3-phenylisoxazole

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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.502 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.656 mg/ml ; 0.0041 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 :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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