Fmoc-Asp-OAll

Introduction

CAS No. :	144120-53-6	MDL No. :	MFCD00467715
Formula :	C22H21NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJMVIWUCCRKNHY-IBGZPJMESA-N
M.W :	395.41	Pubchem ID :	7020604
Synonyms :	(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(allyloxy)-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.23
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.21
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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0543 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-4.97
Solubility :	0.00423 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.00159 mg/ml ; 0.00000403 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.16

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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