(R)-tert-Butyl (1-(4-bromophenyl)-2-hydroxyethyl)carbamate

Introduction

CAS No. :	849178-85-4	MDL No. :	MFCD28148212
Formula :	C13H18BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFKIGDYLKNXDFN-NSHDSACASA-N
M.W :	316.19	Pubchem ID :	12194286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	73.63
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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.199 mg/ml ; 0.00063 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.147 mg/ml ; 0.000464 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0275 mg/ml ; 0.0000871 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.64

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

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