tert-Butyl allylcarbamate

Introduction

CAS No. :	78888-18-3	MDL No. :	MFCD00191870
Formula :	C8H15NO2	Boiling Point :	-
Linear Structure Formula :	CH2CHCH2NHCO2C(CH3)3	InChI Key :	AWARHXCROCWEAK-UHFFFAOYSA-N
M.W :	157.21	Pubchem ID :	4067274
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.61
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	5.28 mg/ml ; 0.0336 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	1.63 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	3.37 mg/ml ; 0.0214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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