221095-80-3 Azetidin-3-ylmethanamine dihydrochloride

Introduction

CAS No. :	221095-80-3	MDL No. :	MFCD10565803
Formula :	C4H12Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QQAHPBUCLORFBD-UHFFFAOYSA-N
M.W :	159.06	Pubchem ID :	22121283
Synonyms :

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 :	42.58
TPSA :	38.05 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 :	Yes
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	13.6 mg/ml ; 0.0853 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	22.0 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	53.8 mg/ml ; 0.338 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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