N-(2,6-dichloro-2'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl)-2-(4-(ethylsulfonyl)phenyl)acetamide

Introduction

CAS No. :	1426802-50-7	MDL No. :	MFCD28902182
Formula :	C23H18Cl2F3NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEICQMBWAQAIQX-UHFFFAOYSA-N
M.W :	532.36	Pubchem ID :	71285927
Synonyms :	RORgamma-t-IN-1	Chemical Name :	N-(2,6-dichloro-2'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl)-2-(4-(ethylsulfonyl)phenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	125.28
TPSA :	80.85 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	6.36
Log Po/w (WLOGP) :	8.68
Log Po/w (MLOGP) :	4.79
Log Po/w (SILICOS-IT) :	6.25
Consensus Log Po/w :	5.94

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.95
Solubility :	0.0000604 mg/ml ; 0.000000113 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.85
Solubility :	0.00000754 mg/ml ; 0.0000000142 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.2
Solubility :	0.0000000339 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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