68776-57-8 Isoxazole-3-carbonitrile

Introduction

CAS No. :	68776-57-8	MDL No. :	MFCD09833404
Formula :	C4H2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUBXULZTCLXFRV-UHFFFAOYSA-N
M.W :	94.07	Pubchem ID :	22624610
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.22
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) :	1.15
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	5.72 mg/ml ; 0.0608 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	8.71 mg/ml ; 0.0926 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	5.48 mg/ml ; 0.0582 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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