(2-(4-((2'-Chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-yl)methyl)

Introduction

CAS No. :	1307245-87-9	MDL No. :	N/A
Formula :	C26H29ClF2N4O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	631.05	Pubchem ID :	-
Synonyms :	BTRX-246040 tartrate	Chemical Name :	(2-(4-((2'-Chloro-4',4'-difluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-yl)methyl)-3-methyl-1H-pyrazol-1-yl)pyridin-3-yl)methanol (2R,3R)-2,3-dihydroxysuccinate

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.46
Num. rotatable bonds :	7
Num. H-bond acceptors :	13.0
Num. H-bond donors :	5.0
Molar Refractivity :	149.35
TPSA :	206.71 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	-1.07
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	5.21
Consensus Log Po/w :	2.07

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.798 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	1.04 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.97
Solubility :	0.0000672 mg/ml ; 0.000000106 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.96

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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