Bis(oxazol-4-ylmethyl)amine hydrochloride

Introduction

CAS No. :	1646152-51-3	MDL No. :	MFCD28369488
Formula :	C8H10ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RUAQNZBUGHEETD-UHFFFAOYSA-N
M.W :	215.64	Pubchem ID :	86583055
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.59
TPSA :	64.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.83 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	8.48 mg/ml ; 0.0393 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0753 mg/ml ; 0.000349 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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