Di-tert-butyl maleate

Introduction

CAS No. :	18305-60-7	MDL No. :	MFCD23381095
Formula :	C12H20O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MSVGHYYKWDQHFV-FPLPWBNLSA-N
M.W :	228.29	Pubchem ID :	5365124
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.97
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.34 mg/ml ; 0.00585 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.276 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	3.81 mg/ml ; 0.0167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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

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