(5-Methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

Introduction

CAS No. :	1184986-84-2	MDL No. :	MFCD11506367
Formula :	C4H8ClN3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PMGNTVSNOHHGFJ-UHFFFAOYSA-N
M.W :	149.58	Pubchem ID :	46735538
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.9
TPSA :	64.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	8.27 mg/ml ; 0.0553 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	10.5 mg/ml ; 0.0702 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	8.59 mg/ml ; 0.0574 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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