(2-Methyl-4-(trifluoromethyl)thiazol-5-yl)methanamine

Introduction

CAS No. :	1283720-60-4	MDL No. :	MFCD15071388
Formula :	C6H7F3N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OHBCFZNSHHHITQ-UHFFFAOYSA-N
M.W :	196.19	Pubchem ID :	53302302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.76
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.1 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-2.18
Solubility :	1.31 mg/ml ; 0.00668 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.473 mg/ml ; 0.00241 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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