2-(((3aR,4S,6R,6aS)-6-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3

Introduction

CAS No. :	274693-26-4	MDL No. :	MFCD23160137
Formula :	C26H32F2N6O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLEOHEIRUFTYCF-FYEBJQQMSA-N
M.W :	562.63	Pubchem ID :	67289290
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.62
Num. rotatable bonds :	10
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	140.41
TPSA :	141.74 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.45
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.21
Solubility :	0.00343 mg/ml ; 0.0000061 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.25
Solubility :	0.000314 mg/ml ; 0.000000558 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.48
Solubility :	0.000188 mg/ml ; 0.000000334 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.82

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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