127199-27-3|8-Chloro-6,7-difluoro-1-((1R,2S)-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carbo

Introduction

CAS No. :	127199-27-3	MDL No. :	MFCD23701744
Formula :	C13H7ClF3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYNVUCYYHOBXLB-POYBYMJQSA-N
M.W :	317.65	Pubchem ID :	10448547
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.91
TPSA :	59.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0208 mg/ml ; 0.0000654 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.35
Solubility :	0.0143 mg/ml ; 0.0000451 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0348 mg/ml ; 0.00011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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