Boc-D-Phg(3,5-F2)-OH

Introduction

CAS No. :	1241677-76-8	MDL No. :	MFCD07371827
Formula :	C13H15F2NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RIPQDNQFPMQZRJ-SNVBAGLBSA-N
M.W :	287.26	Pubchem ID :	72208631
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.45
TPSA :	75.63 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.307 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0642 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.136 mg/ml ; 0.000474 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

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

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