187475-29-2 (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-2-cyclopentylacetic acid

Introduction

CAS No. :	187475-29-2	MDL No. :	MFCD31729554
Formula :	C23H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOAPUHMPKSQFJV-NRFANRHFSA-N
M.W :	379.45	Pubchem ID :	23589228
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.19
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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	4.7
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00372 mg/ml ; 0.0000098 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.83
Solubility :	0.000559 mg/ml ; 0.00000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00194 mg/ml ; 0.00000511 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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