tert-Butyl (5-bromopentyl)carbamate

Introduction

CAS No. :	83948-54-3	MDL No. :	MFCD03425513
Formula :	C10H20BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OHUJQWJCNMMZFM-UHFFFAOYSA-N
M.W :	266.18	Pubchem ID :	4455360
Synonyms :		Chemical Name :	tert-Butyl (5-bromopentyl)carbamate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.57
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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.53 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.16 mg/ml ; 0.000602 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.052 mg/ml ; 0.000195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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

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