Fmoc-D-Ser(tBu)-OH

Introduction

CAS No. :	128107-47-1	MDL No. :	MFCD00077071
Formula :	C22H25NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REITVGIIZHFVGU-LJQANCHMSA-N
M.W :	383.44	Pubchem ID :	7004204
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.39
TPSA :	88.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.0106 mg/ml ; 0.0000277 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.000943 mg/ml ; 0.00000246 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00178 mg/ml ; 0.00000465 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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