Fmoc-D-Asp(OBzl)-OH

Introduction

CAS No. :	150009-58-8	MDL No. :	MFCD00273445
Formula :	C26H23NO6	Boiling Point :	-
Linear Structure Formula :	C15H11O2NHCH(CH2CO2CH2C6H5)COOH	InChI Key :	-
M.W :	445.46	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.56
TPSA :	101.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00697 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.85
Solubility :	0.000625 mg/ml ; 0.0000014 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.42
Solubility :	0.000017 mg/ml ; 0.0000000381 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.37

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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