(9H-Fluoren-9-yl)methyl piperazine-1-carboxylate hydrochloride

Introduction

CAS No. :	215190-22-0	MDL No. :	MFCD00673790
Formula :	C19H21ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXWMXZSFRQQDDO-UHFFFAOYSA-N
M.W :	344.84	Pubchem ID :	2756142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.78
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0208 mg/ml ; 0.0000603 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.94
Solubility :	0.0394 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.53
Solubility :	0.00101 mg/ml ; 0.00000294 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.51

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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