4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluorobenzo

Introduction

CAS No. :	1242137-15-0	MDL No. :	MFCD28411442
Formula :	C20H13F4N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MECDPCCFIDQBBP-UHFFFAOYSA-N
M.W :	451.39	Pubchem ID :	46898522
Synonyms :	MDV3100 carboxylic acid	Chemical Name :	4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluorobenzoic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	112.41
TPSA :	116.73 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	5.14
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	4.69
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00364 mg/ml ; 0.00000807 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.01
Solubility :	0.000443 mg/ml ; 0.000000982 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.66
Solubility :	0.000985 mg/ml ; 0.00000218 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.01

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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