tert-Butyl 3-bromo-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate

Introduction

CAS No. :	1000577-81-0	MDL No. :	MFCD09878671
Formula :	C12H16BrNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OZMHRZWKQLSLQP-UHFFFAOYSA-N
M.W :	318.23	Pubchem ID :	44630658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.58
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.2
TPSA :	57.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.056 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0374 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0866 mg/ml ; 0.000272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

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

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