Heptyl hexanoate

Introduction

CAS No. :	6976-72-3	MDL No. :	MFCD00048909
Formula :	C13H26O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QEKCBKVWQYEUGY-UHFFFAOYSA-N
M.W :	214.34	Pubchem ID :	81464
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.89
TPSA :	26.3 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) :	-4.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	4.89
Log Po/w (WLOGP) :	4.08
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	4.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0642 mg/ml ; 0.000299 mol/l
Class :	Soluble
Log S (Ali) :	-5.18
Solubility :	0.00142 mg/ml ; 0.00000664 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.00857 mg/ml ; 0.00004 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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