(2R,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid

Introduction

CAS No. :	145513-91-3	MDL No. :	MFCD09842285
Formula :	C9H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQYBNXGHMBNGCG-BIIVOSGPSA-N
M.W :	169.22	Pubchem ID :	7129538
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.64
TPSA :	49.33 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) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-1.01
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	110.0 mg/ml ; 0.65 mol/l
Class :	Very soluble
Log S (Ali) :	0.46
Solubility :	489.0 mg/ml ; 2.89 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	25.3 mg/ml ; 0.149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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