Fmoc-Asp(OtBu)-OH

Introduction

CAS No. :	71989-14-5	MDL No. :	MFCD00037131
Formula :	C23H25NO6	Boiling Point :	-
Linear Structure Formula :	HOCOCHNHCOOCH2C13H9CH2COOC(CH3)3	InChI Key :	FODJWPHPWBKDON-IBGZPJMESA-N
M.W :	411.45	Pubchem ID :	2724635
Synonyms :	4-tert-Butyl N-(fluoren-9-ylmethoxycarbonyl)-L-aspartate;Fmoc-L-Asp(OtBu)-OH

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.53
TPSA :	101.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0241 mg/ml ; 0.0000586 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00195 mg/ml ; 0.00000475 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000749 mg/ml ; 0.00000182 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.07

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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