(1-Benzylazetidin-3-yl)methanamine dihydrochloride

Introduction

CAS No. :	1511585-69-5	MDL No. :	MFCD16294322
Formula :	C11H18Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXSMBTOMTMUVDZ-UHFFFAOYSA-N
M.W :	249.18	Pubchem ID :	53346575
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.97
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.234 mg/ml ; 0.000941 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.488 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.414 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	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