5-Methylisoxazole-3-carbonitrile

Introduction

CAS No. :	57351-99-2	MDL No. :	MFCD09064940
Formula :	C5H4N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTPIMYCMWLOEDD-UHFFFAOYSA-N
M.W :	108.10	Pubchem ID :	24229456
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.18
TPSA :	49.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	5.34 mg/ml ; 0.0494 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	7.7 mg/ml ; 0.0712 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	2.44 mg/ml ; 0.0226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	3276
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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