(6S,8aR)-3-Oxooctahydroindolizine-6-carboxylic acid

Introduction

CAS No. :	1620675-68-4	MDL No. :	MFCD28559196
Formula :	C9H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFQSFUFRBIREPZ-NKWVEPMBSA-N
M.W :	183.20	Pubchem ID :	86727879
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.93
TPSA :	57.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	0.31
Consensus Log Po/w :	0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	27.2 mg/ml ; 0.149 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	43.3 mg/ml ; 0.237 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	106.0 mg/ml ; 0.581 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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