exo-3-Azabicyclo[3.1.0]hexan-6-ylmethanol

Introduction

CAS No. :	134575-13-6	MDL No. :	MFCD11099879
Formula :	C6H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGYOQZPGFXHQMW-XEAPYIEGSA-N
M.W :	113.16	Pubchem ID :	15713442
Synonyms :		Chemical Name :	exo-3-Azabicyclo[3.1.0]hexan-6-ylmethanol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.61
TPSA :	32.26 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	-0.57
Log Po/w (WLOGP) :	-0.94
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.12
Solubility :	86.5 mg/ml ; 0.765 mol/l
Class :	Very soluble
Log S (Ali) :	0.36
Solubility :	261.0 mg/ml ; 2.31 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	45.9 mg/ml ; 0.406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
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#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine