Allyl 2-((2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)ethyl)amino)acetate hydrochloride

Introduction

CAS No. :	861114-47-8	MDL No. :	MFCD28404628
Formula :	C22H25ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFOMYRTWUSNKBU-UHFFFAOYSA-N
M.W :	416.90	Pubchem ID :	24879804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.27
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.21
TPSA :	76.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0147 mg/ml ; 0.0000353 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.3
Solubility :	0.00208 mg/ml ; 0.00000499 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.85
Solubility :	0.0000594 mg/ml ; 0.000000143 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.84

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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