(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(allyloxy)propanoic acid

Introduction

CAS No. :	704910-17-8	MDL No. :	MFCD03094795
Formula :	C21H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFEBKKIRUYSHKY-IBGZPJMESA-N
M.W :	367.40	Pubchem ID :	58427253
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(allyloxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.2
TPSA :	84.86 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0596 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (Ali) :	-4.63
Solubility :	0.00855 mg/ml ; 0.0000233 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.47
Solubility :	0.00125 mg/ml ; 0.0000034 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.08

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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