3-Methyl-[1,3'-biazetidin]-3-ol dihydrochloride

Introduction

CAS No. :	1403766-73-3	MDL No. :	MFCD22581551
Formula :	C7H16Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNODAGHGSPSEMI-UHFFFAOYSA-N
M.W :	215.12	Pubchem ID :	72207838
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.19
TPSA :	35.5 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	6.83 mg/ml ; 0.0317 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	24.7 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	72.4 mg/ml ; 0.337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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