tert-Butyl propiolate

Introduction

CAS No. :	13831-03-3	MDL No. :	MFCD00060100
Formula :	C7H10O2	Boiling Point :	-
Linear Structure Formula :	HCCCOOC(CH3)3	InChI Key :	XGTPDIIFEPTULX-UHFFFAOYSA-N
M.W :	126.15	Pubchem ID :	543038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.25
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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	4.12 mg/ml ; 0.0327 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	2.28 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	19.1 mg/ml ; 0.151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3272
Hazard Statements:	H226-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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