N-Carbamimidoyl-2-methyl-4,5-bis(methylsulfonyl)benzamide

Introduction

CAS No. :	187870-78-6	MDL No. :	MFCD30533663
Formula :	C11H15N3O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GROMEQPXDKRRIE-UHFFFAOYSA-N
M.W :	333.38	Pubchem ID :	9799487
Synonyms :	EMD-87580	Chemical Name :	N-Carbamimidoyl-2-methyl-4,5-bis(methylsulfonyl)benzamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	76.89
TPSA :	164.01 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	-0.45
Consensus Log Po/w :	0.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	6.37 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (Ali) :	-2.88
Solubility :	0.438 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.255 mg/ml ; 0.000766 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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

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