Danirixin

Introduction

CAS No. :	954126-98-8	MDL No. :	MFCD27987922
Formula :	C19H21ClFN3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NGYNBSHYFOFVLS-LBPRGKRZSA-N
M.W :	441.90	Pubchem ID :	24780598
Synonyms :	GSK1325756

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	114.05
TPSA :	115.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	4.4
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.015 mg/ml ; 0.000034 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00252 mg/ml ; 0.00000571 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.69
Solubility :	0.0000898 mg/ml ; 0.000000203 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.97

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

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