1-(Mesitylsulfonyl)-2,4-dimethyl-1H-pyrrole

Introduction

CAS No. :	885434-70-8	MDL No. :	MFCD05144768
Formula :	C15H19NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFZWZVLPIMHLSE-UHFFFAOYSA-N
M.W :	277.38	Pubchem ID :	22200891
Synonyms :		Chemical Name :	1-(Mesitylsulfonyl)-2,4-dimethyl-1H-pyrrole

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.33
TPSA :	47.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0168 mg/ml ; 0.0000604 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.44
Solubility :	0.0101 mg/ml ; 0.0000364 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00192 mg/ml ; 0.00000693 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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