tert-Butyl 3-butenoate

Introduction

CAS No. :	14036-55-6	MDL No. :	MFCD06411714
Formula :	C8H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NGASWKRTXGWPNN-UHFFFAOYSA-N
M.W :	142.20	Pubchem ID :	639778
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.42
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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	3.44 mg/ml ; 0.0242 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	1.38 mg/ml ; 0.00971 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	3.53 mg/ml ; 0.0248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3272
Hazard Statements:	H225-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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