Fmoc-Asp(OtBu)-OL

Introduction

CAS No. :	133565-45-4	MDL No. :	MFCD00065675
Formula :	C23H27NO5	Boiling Point :	-
Linear Structure Formula :	C4H5NO3C4H10OC15H10OH2	InChI Key :	BSWAVDINBJTJNU-HNNXBMFYSA-N
M.W :	397.46	Pubchem ID :	11079828
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.92
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0399 mg/ml ; 0.0001 mol/l
Class :	Soluble
Log S (Ali) :	-4.71
Solubility :	0.00783 mg/ml ; 0.0000197 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.21
Solubility :	0.000246 mg/ml ; 0.000000619 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.36

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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