CBz-n-amido-peg3-acid

Introduction

CAS No. :	1310327-18-4	MDL No. :	MFCD28142484
Formula :	C17H25NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBHUTZVKPJPFBD-UHFFFAOYSA-N
M.W :	355.38	Pubchem ID :	86276405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	16
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.98
TPSA :	103.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	11.9 mg/ml ; 0.0336 mol/l
Class :	Very soluble
Log S (Ali) :	-2.23
Solubility :	2.1 mg/ml ; 0.0059 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.0165 mg/ml ; 0.0000465 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319	Packing Group:
GHS Pictogram:

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