(S)-tert-Butyl (2-hydroxy-1-phenylethyl)carbamate

Introduction

CAS No. :	117049-14-6	MDL No. :	MFCD00274206
Formula :	C13H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBDIOGYTZBKRGI-LLVKDONJSA-N
M.W :	237.29	Pubchem ID :	7016462
Synonyms :		Chemical Name :	(S)-tert-Butyl (2-hydroxy-1-phenylethyl)carbamate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.93
TPSA :	58.56 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.21 mg/ml ; 0.00511 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.572 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.138 mg/ml ; 0.000583 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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

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