5-(Trifluoromethyl)thiazol-2-amine hydrochloride

Introduction

CAS No. :	174886-03-4	MDL No. :	MFCD25973113
Formula :	C4H4ClF3N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJGCZGDARMLABP-UHFFFAOYSA-N
M.W :	204.60	Pubchem ID :	56956237
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	38.49
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.291 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0855 mg/ml ; 0.000418 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	3.13 mg/ml ; 0.0153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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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