1,5-Dimethyl-1H-pyrazol-3-yl-methanol

Introduction

CAS No. :	153912-60-8	MDL No. :	MFCD03659702
Formula :	C6H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XJBMHIHXRARJJS-UHFFFAOYSA-N
M.W :	126.16	Pubchem ID :	2776366
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.58
TPSA :	38.05 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	18.7 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	95.3 mg/ml ; 0.755 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	13.5 mg/ml ; 0.107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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