119304-96-0 Ethyl 2-(chroman-4-yl)acetate

Introduction

CAS No. :	119304-96-0	MDL No. :	MFCD11976262
Formula :	C13H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKJHGKSYAFMJHL-UHFFFAOYSA-N
M.W :	220.26	Pubchem ID :	14203077
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.11
TPSA :	35.53 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.494 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.49 mg/ml ; 0.00222 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0516 mg/ml ; 0.000234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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