tert-Butyl (6-bromohexyl)carbamate

Introduction

CAS No. :	142356-33-0	MDL No. :	MFCD06201019
Formula :	C11H22BrNO2	Boiling Point :	-
Linear Structure Formula :	NH3O(CH2)6C5H7OBr	InChI Key :	NXQXVXILNVTMNA-UHFFFAOYSA-N
M.W :	280.20	Pubchem ID :	16211353
Synonyms :		Chemical Name :	tert-Butyl (6-bromohexyl)carbamate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.37
TPSA :	38.33 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.315 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0714 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0218 mg/ml ; 0.0000778 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338-P310-P391-P501	UN#:	3082
Hazard Statements:	H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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