tert-Butyl (4-oxo-4-phenylbutyl)carbamate

Introduction

CAS No. :	116437-41-3	MDL No. :	MFCD08060130
Formula :	C15H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BAEFUAYRWLKGRC-UHFFFAOYSA-N
M.W :	263.33	Pubchem ID :	14267858
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.8
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.402 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.102 mg/ml ; 0.000387 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00806 mg/ml ; 0.0000306 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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

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