tert-Butyl carbamate

Introduction

CAS No. :	4248-19-5	MDL No. :	MFCD00007962
Formula :	C5H11NO2	Boiling Point :	No data available
Linear Structure Formula :	(CH3)3COC(O)NH2	InChI Key :	LFKDJXLFVYVEFG-UHFFFAOYSA-N
M.W :	117.15	Pubchem ID :	77922
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.57
TPSA :	52.32 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	21.5 mg/ml ; 0.183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	8.33 mg/ml ; 0.0711 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	50.2 mg/ml ; 0.429 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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

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