(R)-4-((3-Chloro-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanamido)phenyl)sulfonyl)-N,N-dimethylbenza

Introduction

CAS No. :	252017-04-2	MDL No. :	MFCD25976792
Formula :	C19H18ClF3N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTDZLJHKVNTQGZ-GOSISDBHSA-N
M.W :	478.87	Pubchem ID :	16741245
Synonyms :		Chemical Name :	(R)-4-((3-Chloro-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropanamido)phenyl)sulfonyl)-N,N-dimethylbenzamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	106.6
TPSA :	112.16 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	5.28
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.25
Solubility :	0.027 mg/ml ; 0.0000563 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.68
Solubility :	0.0101 mg/ml ; 0.000021 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.11
Solubility :	0.000373 mg/ml ; 0.00000078 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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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