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

Introduction

CAS No. :	915087-33-1	MDL No. :	MFCD14155804
Formula :	C21H16F4N4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXCXUHSOUPDCQV-UHFFFAOYSA-N
M.W :	464.44	Pubchem ID :	15951529
Synonyms :	MDV3100	Chemical Name :	4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluoro-N-methylbenzamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.45
TPSA :	108.53 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	4.92
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00532 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.58
Solubility :	0.00123 mg/ml ; 0.00000265 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.000101 mg/ml ; 0.000000218 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

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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