Benzo[d]isoxazol-5-amine

Introduction

CAS No. :	239097-74-6	MDL No. :	MFCD13190363
Formula :	C7H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KSYPAYCLSJHBKA-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	18373421
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.41
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	1.55 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	3.14 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.403 mg/ml ; 0.00301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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