(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-methylpent-4-enoic acid

Introduction

CAS No. :	288617-71-0	MDL No. :	MFCD02682444
Formula :	C21H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNCSRFHDUZYOCR-NRFANRHFSA-N
M.W :	351.40	Pubchem ID :	46737294
Synonyms :	Fmoc-(Me)Gly(Allyl)-OH	Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-methylpent-4-enoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.16
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0161 mg/ml ; 0.0000458 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.27
Solubility :	0.00189 mg/ml ; 0.00000538 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.72
Solubility :	0.000668 mg/ml ; 0.0000019 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.0

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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