tert-Butyl but-3-yn-1-ylcarbamate

Introduction

CAS No. :	149990-27-2	MDL No. :	MFCD10698150
Formula :	C9H15NO2	Boiling Point :	-
Linear Structure Formula :	HC2C2H4NHCOOC(CH3)3	InChI Key :	BWNQTGRBVMERHU-UHFFFAOYSA-N
M.W :	169.22	Pubchem ID :	10725815
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.05
TPSA :	38.33 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	5.22 mg/ml ; 0.0309 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.02 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.25 mg/ml ; 0.0192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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