tert-Butyl (6-amino-7-iodo-1-methyl-1H-imidazo[4,5-c]pyridin-4-yl)(methyl)carbamate

Introduction

CAS No. :	914942-88-4	MDL No. :	MFCD29058807
Formula :	C13H18IN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZLKAZMOZMXQIY-UHFFFAOYSA-N
M.W :	403.22	Pubchem ID :	46894439
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.06
TPSA :	86.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.129 mg/ml ; 0.000319 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.267 mg/ml ; 0.000662 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.235 mg/ml ; 0.000583 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

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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