(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-2-phenylacetic acid

Introduction

CAS No. :	574739-36-9	MDL No. :	MFCD01861296
Formula :	C24H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJBPFSBDUVNICK-QFIPXVFZSA-N
M.W :	387.43	Pubchem ID :	45934237
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-2-phenylacetic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.75
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00313 mg/ml ; 0.00000807 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000856 mg/ml ; 0.00000221 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.64
Solubility :	0.0000877 mg/ml ; 0.000000226 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.9

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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