N2-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N6-carbamimidoyl-L-lysine

Introduction

CAS No. :	776277-76-0	MDL No. :	MFCD01861360
Formula :	C22H26N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QRELIJBJYZHTQU-IBGZPJMESA-N
M.W :	410.47	Pubchem ID :	40418724
Synonyms :	N2-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N6-carbamimidoyl-L-lysine	Chemical Name :	N2-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N6-carbamimidoyl-L-lysine

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	5.0
Molar Refractivity :	113.5
TPSA :	137.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.124 mg/ml ; 0.000302 mol/l
Class :	Soluble
Log S (Ali) :	-5.13
Solubility :	0.00306 mg/ml ; 0.00000746 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000591 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.17

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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