Methyl 2-((tert-butoxycarbonyl)amino)-3-iodopropanoate

Introduction

CAS No. :	889670-02-4	MDL No. :	MFCD20231367
Formula :	C9H16INO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGZBFCCHLUWCQI-UHFFFAOYSA-N
M.W :	329.13	Pubchem ID :	5051066
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.14
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.58 mg/ml ; 0.00479 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	1.33 mg/ml ; 0.00405 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.71 mg/ml ; 0.00519 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

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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