tert-Butyl 4-(((4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl)oxy)methyl)piperidine-1-carboxyla

Introduction

CAS No. :	929252-65-3	MDL No. :	MFCD26386170
Formula :	C27H32FN3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HODLDQAFNUUMAJ-UHFFFAOYSA-N
M.W :	497.56	Pubchem ID :	59342474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.41
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	140.08
TPSA :	96.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.55
Log Po/w (XLOGP3) :	4.71
Log Po/w (WLOGP) :	5.83
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	4.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.63
Solubility :	0.00117 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.46
Solubility :	0.000173 mg/ml ; 0.000000349 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.37
Solubility :	0.0000213 mg/ml ; 0.0000000428 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.62

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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