4-(Trifluoromethyl)thiazol-2-amine

Introduction

CAS No. :	349-49-5	MDL No. :	MFCD00832759
Formula :	C4H3F3N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OVMGTNMCYLZGLS-UHFFFAOYSA-N
M.W :	168.14	Pubchem ID :	1201417
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 :	1.0
Molar Refractivity :	31.52
TPSA :	67.15 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.19 mg/ml ; 0.00707 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.475 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.57 mg/ml ; 0.0153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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