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

Introduction

CAS No. :	4704-94-3	MDL No. :	MFCD00192217
Formula :	C4H10O3	Boiling Point :	No data available
Linear Structure Formula :	(HOCH2)2CHCH2OH	InChI Key :	SFRDXVJWXWOTEW-UHFFFAOYSA-N
M.W :	106.12	Pubchem ID :	78432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	24.83
TPSA :	60.69 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	-1.57
Log Po/w (WLOGP) :	-1.42
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	-0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.69
Solubility :	519.0 mg/ml ; 4.89 mol/l
Class :	Highly soluble
Log S (Ali) :	0.8
Solubility :	675.0 mg/ml ; 6.36 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.65
Solubility :	475.0 mg/ml ; 4.48 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:

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