Boc-Phe-ONp

Introduction

CAS No. :	7535-56-0	MDL No. :	MFCD00042811
Formula :	C20H22N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZIWWFMMLBBICG-KRWDZBQOSA-N
M.W :	386.40	Pubchem ID :	111308
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.61
TPSA :	110.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.0107 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.000212 mg/ml ; 0.000000549 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00185 mg/ml ; 0.00000478 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.4

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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