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

Introduction

CAS No. :	1912400-29-3	MDL No. :	MFCD24539382
Formula :	C10H8F3N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKLJHTSLMLGPRT-UHFFFAOYSA-N
M.W :	259.25	Pubchem ID :	121305778
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.34
TPSA :	80.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	4.54
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0435 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (Ali) :	-4.6
Solubility :	0.00646 mg/ml ; 0.0000249 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.0105 mg/ml ; 0.0000404 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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