2-(Boc-amino)indane-2-carboxylic Acid

Introduction

CAS No. :	71066-00-7	MDL No. :	MFCD00800597
Formula :	C15H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YOMACQVTIAGKNW-UHFFFAOYSA-N
M.W :	277.32	Pubchem ID :	1268157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.23
TPSA :	75.63 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.315 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0699 mg/ml ; 0.000252 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0802 mg/ml ; 0.000289 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.89

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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