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

Introduction

CAS No. :	682342-65-0	MDL No. :	MFCD11847617
Formula :	C4H2F3IN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUIRKYPQKWDIHQ-UHFFFAOYSA-N
M.W :	294.04	Pubchem ID :	22717671
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 :	44.24
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.139 mg/ml ; 0.000472 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.164 mg/ml ; 0.000556 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.506 mg/ml ; 0.00172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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