tert-Butyl N-(3-Bromopropyl)carbamate

Introduction

CAS No. :	83948-53-2	MDL No. :	MFCD02683429
Formula :	C8H16BrNO2	Boiling Point :	-
Linear Structure Formula :	(CH3)3COC(O)NH(CH2)3Br	InChI Key :	IOKGWQZQCNXXLD-UHFFFAOYSA-N
M.W :	238.12	Pubchem ID :	4460490
Synonyms :		Chemical Name :	tert-Butyl N-(3-Bromopropyl)carbamate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.95
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.46 mg/ml ; 0.00614 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.782 mg/ml ; 0.00329 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.296 mg/ml ; 0.00124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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