4-(7-(6-Cyano-5-(trifluoromethyl)pyridin-3-yl)-8-oxo-6-thioxo-5,7-diazaspiro[3.4]octan-5-yl)-2-fluor

Introduction

CAS No. :	956104-40-8	MDL No. :	MFCD22380626
Formula :	C21H15F4N5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJBWBFZLDZWPHF-UHFFFAOYSA-N
M.W :	477.43	Pubchem ID :	24872560
Synonyms :		Chemical Name :	4-(7-(6-Cyano-5-(trifluoromethyl)pyridin-3-yl)-8-oxo-6-thioxo-5,7-diazaspiro[3.4]octan-5-yl)-2-fluoro-N-methylbenzamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.94
TPSA :	121.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.0115 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.00306 mg/ml ; 0.00000641 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.33
Solubility :	0.000223 mg/ml ; 0.000000467 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.88

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P281-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H360	Packing Group:	N/A
GHS Pictogram:

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