(3-Methylisoxazol-5-yl)methanol

Introduction

CAS No. :	14716-89-3	MDL No. :	MFCD09859210
Formula :	C5H7NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OFSDWHRZVRCPBR-UHFFFAOYSA-N
M.W :	113.11	Pubchem ID :	10820493
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.6
TPSA :	46.26 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	14.7 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	41.1 mg/ml ; 0.363 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	4.53 mg/ml ; 0.0401 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	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