3-(Trifluoromethyl)-1H-pyrazol-5-amine

Introduction

CAS No. :	852443-61-9	MDL No. :	MFCD06738292
Formula :	C4H4F3N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WVORIWCOSAWJJE-UHFFFAOYSA-N
M.W :	151.09	Pubchem ID :	19623305
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.99
TPSA :	54.7 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	3.99 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	4.57 mg/ml ; 0.0302 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	2.72 mg/ml ; 0.018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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