2-Methyl-1-phenylpropan-2-yl acetate

Introduction

CAS No. :	151-05-3	MDL No. :	MFCD00026196
Formula :	C12H16O2	Boiling Point :	-
Linear Structure Formula :	C6H5CH2C(CH3)2O2CCH3	InChI Key :	FLUWAIIVLCVEKF-UHFFFAOYSA-N
M.W :	192.25	Pubchem ID :	9024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.77
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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.319 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.245 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.038 mg/ml ; 0.000198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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