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

Introduction

CAS No. :	137088-51-8	MDL No. :	MFCD02682411
Formula :	C14H17NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QONNUMLEACJFME-UHFFFAOYSA-N
M.W :	263.29	Pubchem ID :	2794663
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 :	73.95
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.324 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.112 mg/ml ; 0.000424 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 :	2.93

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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