2-(4-(((9H-Fluoren-9-yl)methoxy)carbonyl)piperazin-1-yl)acetic acid

Introduction

CAS No. :	180576-05-0	MDL No. :	MFCD00270202
Formula :	C21H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNWPGFGLHGFRRP-UHFFFAOYSA-N
M.W :	366.41	Pubchem ID :	978353
Synonyms :		Chemical Name :	2-(4-(((9H-Fluoren-9-yl)methoxy)carbonyl)piperazin-1-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	108.3
TPSA :	70.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.93 mg/ml ; 0.00528 mol/l
Class :	Soluble
Log S (Ali) :	-1.41
Solubility :	14.4 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.0101 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.63

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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