Allyl phenyl carbonate

Introduction

CAS No. :	16308-68-2	MDL No. :	MFCD07784342
Formula :	C10H10O3	Boiling Point :	-
Linear Structure Formula :	CH2CHCH2OCOOC6H5	InChI Key :	ORUWSEKEVGOAQR-UHFFFAOYSA-N
M.W :	178.18	Pubchem ID :	11412694
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.56
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.381 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.135 mg/ml ; 0.000759 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.376 mg/ml ; 0.00211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317-H319	Packing Group:	N/A
GHS Pictogram:

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