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

Introduction

CAS No. :	1254717-53-7	MDL No. :	MFCD18262366
Formula :	C5H6F3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLYMWMOKKONGOI-UHFFFAOYSA-N
M.W :	165.12	Pubchem ID :	50896787
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 :	31.26
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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	13.5 mg/ml ; 0.0818 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	30.7 mg/ml ; 0.186 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.14 mg/ml ; 0.00693 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine