(R)-5-Bromo-N,N-bis-(tert-butoxycarbonyl)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-2-amine

Introduction

CAS No. :	877399-47-8	MDL No. :	MFCD28134573
Formula :	C23H26BrCl2FN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODVAQMSMMKGMLV-GFCCVEGCSA-N
M.W :	580.27	Pubchem ID :	59599413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	133.79
TPSA :	77.96 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.75
Log Po/w (XLOGP3) :	7.02
Log Po/w (WLOGP) :	8.2
Log Po/w (MLOGP) :	4.66
Log Po/w (SILICOS-IT) :	5.85
Consensus Log Po/w :	6.1

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.46
Solubility :	0.0000201 mg/ml ; 0.0000000346 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.47
Solubility :	0.00000195 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.94
Solubility :	0.00000665 mg/ml ; 0.0000000115 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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