tert-Butyl ((S)-1-(((S)-1-((4-(hydroxymethyl)phenyl)amino)-1-oxo-5-ureidopentan-2-yl)amino)-3-methyl

Introduction

CAS No. :	870487-09-5	MDL No. :	MFCD22200277
Formula :	C23H37N5O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYCVAPFXSOAOCL-ROUUACIJSA-N
M.W :	479.57	Pubchem ID :	59841854
Synonyms :	Boc-Val-Cit-PABA	Chemical Name :	tert-Butyl ((S)-1-(((S)-1-((4-(hydroxymethyl)phenyl)amino)-1-oxo-5-ureidopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	17
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	127.79
TPSA :	171.88 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.29

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	1.36 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.0212 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.0076 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.22

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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