N-(3-Bromophenethyl)-2,4,6-trimethyl-N-((3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)methyl)benzenesulf

Introduction

CAS No. :	1613028-81-1	MDL No. :	MFCD29049514
Formula :	C31H32BrNO4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYQFEJFTCLKXTQ-UHFFFAOYSA-N
M.W :	626.62	Pubchem ID :	76073169
Synonyms :		Chemical Name :	N-(3-Bromophenethyl)-2,4,6-trimethyl-N-((3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.23
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	162.15
TPSA :	88.28 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	4.43
Log Po/w (XLOGP3) :	7.17
Log Po/w (WLOGP) :	8.89
Log Po/w (MLOGP) :	5.54
Log Po/w (SILICOS-IT) :	6.92
Consensus Log Po/w :	6.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.1
Solubility :	0.00000494 mg/ml ; 0.0000000079 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.85
Solubility :	0.000000895 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.41
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.11

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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