Allyl heptanoate

Introduction

CAS No. :	142-19-8	MDL No. :	MFCD00038341
Formula :	C10H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJWKGDGUQTWDRV-UHFFFAOYSA-N
M.W :	170.25	Pubchem ID :	8878
Synonyms :	Prop-2-en-1-yl heptanoate	Chemical Name :	Allyl heptanoate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.99
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) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.694 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.0626 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.255 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.1

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P264-P270-P280-P301+P312+P330-P302+P352+P312+P361+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P405-P501	UN#:	2810
Hazard Statements:	H227-H302-H311-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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