tert-Butyl 2-ethynylbenzylcarbamate

Introduction

CAS No. :	1097731-47-9	MDL No. :	MFCD24471043
Formula :	C14H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSZRTXWCUFDWLA-UHFFFAOYSA-N
M.W :	231.29	Pubchem ID :	71721035
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.89
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.3 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.173 mg/ml ; 0.000747 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0332 mg/ml ; 0.000144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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