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

Introduction

CAS No. :	151213-15-9	MDL No. :	MFCD21364378
Formula :	C20H21F2N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEXQOLCYKFJAJZ-ZUZCIYMTSA-N
M.W :	389.40	Pubchem ID :	10025461
Synonyms :		Chemical Name :	1-Cyclopropyl-6,8-difluoro-7-((4aS,7aS)-hexahydro-1H-pyrrolo[3,4-b]pyridin-6(2H)-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.51
TPSA :	74.57 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 :	No
Log Kp (skin permeation) :	-8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	2.25 mg/ml ; 0.00577 mol/l
Class :	Soluble
Log S (Ali) :	-0.98
Solubility :	40.6 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0302 mg/ml ; 0.0000774 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

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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