17347-61-4 2,2-Dimethylsuccinicanhydride

Introduction

CAS No. :	17347-61-4	MDL No. :	MFCD00022608
Formula :	C6H8O3	Boiling Point :	No data available
Linear Structure Formula :	CH2COOCOC(CH3)2	InChI Key :	ACJPFLIEHGFXGP-UHFFFAOYSA-N
M.W :	128.13	Pubchem ID :	87067
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.07
TPSA :	43.37 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	15.0 mg/ml ; 0.117 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	14.4 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	7.53 mg/ml ; 0.0587 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

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

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