1192-80-9 3-(Chloromethyl)-5-methyl-1,2,4-oxadiazole

Introduction

CAS No. :	1192-80-9	MDL No. :	MFCD01809083
Formula :	C4H5ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFYVXZGJPJTIPQ-UHFFFAOYSA-N
M.W :	132.55	Pubchem ID :	302157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.03
TPSA :	38.92 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	2.88 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	5.72 mg/ml ; 0.0432 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	0.764 mg/ml ; 0.00577 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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