(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propanoi

Introduction

CAS No. :	216439-76-8	MDL No. :	MFCD03412130
Formula :	C20H30BNO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEDPTINTWPOCHA-HNNXBMFYSA-N
M.W :	391.27	Pubchem ID :	10644158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.82
TPSA :	94.09 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.031 mg/ml ; 0.0000792 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.16
Solubility :	0.00271 mg/ml ; 0.00000693 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00774 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.99

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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