Ethyl 5-(((2,4,6-trimethyl-N-((3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)methyl)phenyl)sulfonamido)me

Introduction

CAS No. :	1416153-62-2	MDL No. :	MFCD29472591
Formula :	C31H33NO7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDZWHJYZJWLTAG-UHFFFAOYSA-N
M.W :	595.73	Pubchem ID :	71478195
Synonyms :		Chemical Name :	Ethyl 5-(((2,4,6-trimethyl-N-((3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)methyl)phenyl)sulfonamido)methyl)furan-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.26
Num. rotatable bonds :	11
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	157.99
TPSA :	127.72 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.12
Log Po/w (XLOGP3) :	5.67
Log Po/w (WLOGP) :	7.7
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	5.66
Consensus Log Po/w :	5.28

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.79
Solubility :	0.0000956 mg/ml ; 0.00000016 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.12
Solubility :	0.00000455 mg/ml ; 0.0000000076 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.89
Solubility :	0.0000000076 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.62

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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