tert-Butyl 4-ethynylbenzoate

Introduction

CAS No. :	111291-97-5	MDL No. :	MFCD09037869
Formula :	C13H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWAUARVBLKIMRS-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	13965008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.12
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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.165 mg/ml ; 0.000816 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.12 mg/ml ; 0.000593 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0833 mg/ml ; 0.000412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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