2,5-Dioxopyrrolidin-1-yl 4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexanecarboxylate

Introduction

CAS No. :	64987-85-5	MDL No. :	MFCD00009634
Formula :	C16H18N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JJAHTWIKCUJRDK-UHFFFAOYSA-N
M.W :	334.32	Pubchem ID :	125175
Synonyms :	NSC 344483;Succinimidyl-4-(N-maleimidomethyl cyclohexane)-1-carboxylate;SMCC crosslinker;SMCC, heterobifunctional cross-linker;Succinimidyl 4-(N-maleimidomethyl)cyclohexan-1-carboxylate	Chemical Name :	2,5-Dioxopyrrolidin-1-yl 4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexanecarboxylate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.92
TPSA :	101.06 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	9.96 mg/ml ; 0.0298 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	8.79 mg/ml ; 0.0263 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	24.8 mg/ml ; 0.0743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.88

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

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