849762-24-9 (3,6-Dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate

Introduction

CAS No. :	849762-24-9	MDL No. :	MFCD08752330
Formula :	C12H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JVMUMZYOAWLJQW-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	11379050
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.42
TPSA :	60.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	6.84 mg/ml ; 0.0308 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	3.16 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.57 mg/ml ; 0.0116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine