1-Cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydro-1H-pyrrolo[3,4-b]pyridin-6(2H)-yl)-8-methoxy-4-oxo-1,4

Introduction

CAS No. :	151096-09-2	MDL No. :	MFCD04117996
Formula :	C21H24FN3O4	Boiling Point :	-
Linear Structure Formula :	O2CC9H2NOF(C3H5)(OCH3)C7H14N2	InChI Key :	FABPRXSRWADJSP-MEDUHNTESA-N
M.W :	401.43	Pubchem ID :	152946
Synonyms :	BAY 12-8039 free base;BAY12-8039	Chemical Name :	1-Cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydro-1H-pyrrolo[3,4-b]pyridin-6(2H)-yl)-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.52
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.05
TPSA :	83.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.793 mg/ml ; 0.00198 mol/l
Class :	Soluble
Log S (Ali) :	-1.94
Solubility :	4.57 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.045 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.89

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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