(3-(Trifluoromethyl)-1H-pyrazol-5-yl)methanol

Introduction

CAS No. :	169213-73-4	MDL No. :	MFCD16987819
Formula :	C5H5F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUVPCLYQVMRTPU-UHFFFAOYSA-N
M.W :	166.10	Pubchem ID :	10877483
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.72
TPSA :	48.91 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	9.33 mg/ml ; 0.0562 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	22.5 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	1.89 mg/ml ; 0.0114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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