tert-Butyl (4-oxo-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate

Introduction

CAS No. :	1313021-93-0	MDL No. :	MFCD19689457
Formula :	C15H19NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZVVMFFDPVWHINW-UHFFFAOYSA-N
M.W :	261.32	Pubchem ID :	72942381
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.84
TPSA :	55.4 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.345 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.207 mg/ml ; 0.000792 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0199 mg/ml ; 0.000076 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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