(3-Trifluoromethyl-1H-pyrazol-4-yl)methanol

Introduction

CAS No. :	1001020-13-8	MDL No. :	MFCD16620670
Formula :	C5H5F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPTPNGBNXZGCBT-UHFFFAOYSA-N
M.W :	166.10	Pubchem ID :	59520494
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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	9.74 mg/ml ; 0.0587 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	24.1 mg/ml ; 0.145 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 :	1.52

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

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