2-Methyl-4-(trifluoromethyl)thiazol-5-amine

Introduction

CAS No. :	958452-22-7	MDL No. :	MFCD09908191
Formula :	C5H5F3N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FPKAYCVCPPISAS-UHFFFAOYSA-N
M.W :	182.17	Pubchem ID :	34175764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.49
TPSA :	67.15 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.638 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.198 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.13 mg/ml ; 0.00618 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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