3-Methyl-1-(2-(trifluoromethyl)phenyl)-1H-pyrazol-5-amine

Introduction

CAS No. :	380238-10-8	MDL No. :	MFCD02715834
Formula :	C11H10F3N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRGSUGOZPLVAIQ-UHFFFAOYSA-N
M.W :	241.21	Pubchem ID :	2334902
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.94
TPSA :	43.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0826 mg/ml ; 0.000343 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0942 mg/ml ; 0.00039 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0342 mg/ml ; 0.000142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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