143150-92-9|2-Bromo-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine

Introduction

CAS No. :	143150-92-9	MDL No. :	MFCD22035142
Formula :	C7H9BrN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VJHFJWBPUCAWHS-UHFFFAOYSA-N
M.W :	233.13	Pubchem ID :	11172335
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.06
TPSA :	44.37 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.344 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.78 mg/ml ; 0.00335 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.458 mg/ml ; 0.00196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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

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