3-Oxabicyclo[3.1.0]hexan-6-amine hydrochloride

Introduction

CAS No. :	693248-55-4	MDL No. :	MFCD13193583
Formula :	C5H10ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JCFIYVURKHIYFF-UHFFFAOYSA-N
M.W :	135.59	Pubchem ID :	57452014
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.68
TPSA :	35.25 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	25.6 mg/ml ; 0.188 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	58.6 mg/ml ; 0.432 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.13
Solubility :	183.0 mg/ml ; 1.35 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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