(1S,4R)-4-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)cyclopent-2-enecarboxylic acid

Introduction

CAS No. :	220497-64-3	MDL No. :	MFCD01311755
Formula :	C21H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWMUNNGMJRKNSV-KGLIPLIRSA-N
M.W :	349.38	Pubchem ID :	7006548
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.0
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.029 mg/ml ; 0.000083 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.65
Solubility :	0.00788 mg/ml ; 0.0000225 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00445 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.39

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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