(S)-tert-Butyl (2-oxoazepan-3-yl)carbamate

Introduction

CAS No. :	76944-95-1	MDL No. :	MFCD00798169
Formula :	C11H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQKNKAUJTJFUMG-QMMMGPOBSA-N
M.W :	228.29	Pubchem ID :	7022178
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.31
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	4.39 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (Ali) :	-2.16
Solubility :	1.58 mg/ml ; 0.00691 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	1.39 mg/ml ; 0.00608 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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

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