2-(tert-Butoxycarbonyl)isoindoline-1-carboxylic acid

Introduction

CAS No. :	221352-46-1	MDL No. :	MFCD01321007
Formula :	C14H17NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BBMCBMREDOQCDU-UHFFFAOYSA-N
M.W :	263.29	Pubchem ID :	2755967
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.4
TPSA :	66.84 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.546 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.264 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	1.23 mg/ml ; 0.00468 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.8

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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