(2S,3aS,7aS)-1-(tert-Butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid

Introduction

CAS No. :	109523-13-9	MDL No. :	MFCD09750486
Formula :	C14H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	POJYGQHOQQDGQZ-DCAQKATOSA-N
M.W :	269.34	Pubchem ID :	2755991
Synonyms :		Chemical Name :	(2S,3aS,7aS)-1-(tert-Butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.48
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.362 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0628 mg/ml ; 0.000233 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	25.9 mg/ml ; 0.0962 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.5

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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