tert-Butyl (4-iodo-2-methoxypyridin-3-yl)carbamate

Introduction

CAS No. :	162709-20-8	MDL No. :	MFCD22200465
Formula :	C11H15IN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ILBYCZBMTFARSV-UHFFFAOYSA-N
M.W :	350.15	Pubchem ID :	10043445
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.69
TPSA :	60.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.129 mg/ml ; 0.000367 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.184 mg/ml ; 0.000525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0339 mg/ml ; 0.0000968 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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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