Allyl 3-cyclohexylpropanoate

Introduction

CAS No. :	2705-87-5	MDL No. :	MFCD00059557
Formula :	C12H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWXUTZNBHUWMKJ-UHFFFAOYSA-N
M.W :	196.29	Pubchem ID :	17617
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.49
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) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	3.79
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.175 mg/ml ; 0.000894 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0181 mg/ml ; 0.000092 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.42 mg/ml ; 0.00214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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