4-Oxazolemethanamine hydrochloride

Introduction

CAS No. :	1072806-60-0	MDL No. :	MFCD08437648
Formula :	C4H7ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AFADDGJWYGIXSB-UHFFFAOYSA-N
M.W :	134.56	Pubchem ID :	45790028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.14
TPSA :	52.05 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	10.9 mg/ml ; 0.0813 mol/l
Class :	Very soluble
Log S (Ali) :	-0.68
Solubility :	28.4 mg/ml ; 0.211 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	8.45 mg/ml ; 0.0628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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