tert-Butyl 3-iodo-1H-pyrrolo[3,2-c]pyridine-1-carboxylate

Introduction

CAS No. :	877060-48-5	MDL No. :	MFCD08234845
Formula :	C12H13IN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCUUSJHYRNBFJY-UHFFFAOYSA-N
M.W :	344.15	Pubchem ID :	57355055
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.65
TPSA :	44.12 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0375 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.126 mg/ml ; 0.000367 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0434 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

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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