(1S,3S,5S)-2-Azabicyclo[3.1.0]hexane-3-carboxamide 2,2,2-trifluoroacetate

Introduction

CAS No. :	361440-69-9	MDL No. :	MFCD13151932
Formula :	C8H11F3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANTLFTRMIBAQHA-SHLRHQAISA-N
M.W :	240.18	Pubchem ID :	71464202
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.04
TPSA :	92.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.43
Log Po/w (XLOGP3) :	-2.01
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	-0.18
Consensus Log Po/w :	-0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.07
Solubility :	282.0 mg/ml ; 1.17 mol/l
Class :	Highly soluble
Log S (Ali) :	0.59
Solubility :	943.0 mg/ml ; 3.92 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.17
Solubility :	163.0 mg/ml ; 0.678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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