tert-Butyl hex-5-yn-1-ylcarbamate

Introduction

CAS No. :	151978-58-4	MDL No. :	MFCD18839148
Formula :	C11H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUIDQZORWGPNKV-UHFFFAOYSA-N
M.W :	197.27	Pubchem ID :	11830384
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.67
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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.97 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (Ali) :	-2.66
Solubility :	0.432 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.572 mg/ml ; 0.0029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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