5-(Bromomethyl)-4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole

Introduction

CAS No. :	439134-78-8	MDL No. :	MFCD04115403
Formula :	C12H9BrF3NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBJHFQRRDNHDBG-UHFFFAOYSA-N
M.W :	336.17	Pubchem ID :	2794629
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.35
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	4.49
Log Po/w (WLOGP) :	6.03
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	6.13
Consensus Log Po/w :	4.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00331 mg/ml ; 0.00000984 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00283 mg/ml ; 0.00000843 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.31
Solubility :	0.000164 mg/ml ; 0.000000489 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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