(R)-tert-Butyl (1-oxo-3-phenylpropan-2-yl)carbamate

Introduction

CAS No. :	77119-85-8	MDL No. :	MFCD00274187
Formula :	C14H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJTYRNPLVNMVPQ-GFCCVEGCSA-N
M.W :	249.31	Pubchem ID :	7020444
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.77
TPSA :	55.4 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.482 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.138 mg/ml ; 0.000553 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0437 mg/ml ; 0.000175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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