2-Hydroxymethyl-3-methylpyridine

Introduction

CAS No. :	63071-09-0	MDL No. :	MFCD02684206
Formula :	C7H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACDAPUOXXWLLSC-UHFFFAOYSA-N
M.W :	123.15	Pubchem ID :	1514369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.33
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	-4.61
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.87
Solubility :	9200.0 mg/ml ; 74.7 mol/l
Class :	Highly soluble
Log S (Ali) :	4.54
Solubility :	4240000.0 mg/ml ; 34400.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	0.784 mg/ml ; 0.00637 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

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