55242-84-7 4-Oxazolecarbonitrile

Introduction

CAS No. :	55242-84-7	MDL No. :	MFCD08059302
Formula :	C4H2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UEEBKQWDBWDPKD-UHFFFAOYSA-N
M.W :	94.07	Pubchem ID :	44119664
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	5.97 mg/ml ; 0.0635 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	9.36 mg/ml ; 0.0995 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 :	2.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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