2-(4-Fluoro-1H-pyrazol-1-yl)ethanol

Introduction

CAS No. :	1207961-59-8	MDL No. :	MFCD18632706
Formula :	C5H7FN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQUBETHBLNJITM-UHFFFAOYSA-N
M.W :	130.12	Pubchem ID :	55297124
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.42
TPSA :	38.05 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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	28.4 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (Ali) :	0.09
Solubility :	158.0 mg/ml ; 1.22 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	16.9 mg/ml ; 0.13 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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:

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