2-(Dibenzylamino)propane-1,3-diol

Introduction

CAS No. :	246232-73-5	MDL No. :	MFCD11656822
Formula :	C17H21NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GFYRDQXZVIHUKQ-UHFFFAOYSA-N
M.W :	271.35	Pubchem ID :	11011093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.34
TPSA :	43.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.502 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.873 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.77
Solubility :	0.00463 mg/ml ; 0.0000171 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.52

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