2-(1-Benzhydrylazetidin-3-yl)propane-1,3-diol

Introduction

CAS No. :	1375303-15-3	MDL No. :	MFCD22381710
Formula :	C19H23NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGOWMIBQEVVRKX-UHFFFAOYSA-N
M.W :	297.39	Pubchem ID :	71302126
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.37
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.76
TPSA :	43.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.194 mg/ml ; 0.000654 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.351 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00752 mg/ml ; 0.0000253 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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