((R)-1-((2S,3R)-3-Hydroxy-2-(6-phenylpicolinamido)butanamido)-3-methylbutyl)boronic acid

Introduction

CAS No. :	847499-27-8	MDL No. :	MFCD18251439
Formula :	C21H28BN3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJFBTAPEPRWNKH-CCKFTAQKSA-N
M.W :	413.28	Pubchem ID :	24800541
Synonyms :	CEP-18770	Chemical Name :	((R)-1-((2S,3R)-3-Hydroxy-2-(6-phenylpicolinamido)butanamido)-3-methylbutyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	114.42
TPSA :	131.78 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.26 mg/ml ; 0.00063 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0188 mg/ml ; 0.0000455 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.0122 mg/ml ; 0.0000295 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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