4-(4-((2,4-Dioxothiazolidin-5-ylidene)methyl)-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	1055361-35-7	MDL No. :	MFCD29034874
Formula :	C19H11F3N2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OBBIOCQFTMNSJI-PXNMLYILSA-N
M.W :	420.36	Pubchem ID :	46916268
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.85
TPSA :	113.72 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.3
Log Po/w (WLOGP) :	5.36
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.00311 mg/ml ; 0.00000739 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.4
Solubility :	0.000167 mg/ml ; 0.000000397 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.46
Solubility :	0.000146 mg/ml ; 0.000000348 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.51

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

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