1,5-Hexadiene Diepoxide

Introduction

CAS No. :	1888-89-7	MDL No. :	MFCD01723447
Formula :	C6H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTJFSXYVAKSPNF-UHFFFAOYSA-N
M.W :	114.14	Pubchem ID :	15903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.9
TPSA :	25.06 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	31.6 mg/ml ; 0.277 mol/l
Class :	Very soluble
Log S (Ali) :	-0.42
Solubility :	43.4 mg/ml ; 0.38 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	20.1 mg/ml ; 0.176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H302+H312+H332-H315-H319	Packing Group:	N/A
GHS Pictogram:

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