Ethyl heptanoate

Introduction

CAS No. :	106-30-9	MDL No. :	MFCD00009538
Formula :	C9H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVQGDYNRXLTQAP-UHFFFAOYSA-N
M.W :	158.24	Pubchem ID :	7797
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.66
TPSA :	26.3 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) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	0.892 mg/ml ; 0.00564 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.0961 mg/ml ; 0.000607 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.276 mg/ml ; 0.00174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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