Diallyl Maleate

Introduction

CAS No. :	999-21-3	MDL No. :	MFCD00010763
Formula :	C10H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	196.20	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.33
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.6 mg/ml ; 0.0336 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	1.2 mg/ml ; 0.00613 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	17.3 mg/ml ; 0.0881 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H312-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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