tert-Butyl (8-aminooctyl)carbamate

Introduction

CAS No. :	88829-82-7	MDL No. :	MFCD02094499
Formula :	C13H28N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BEHVGNKIRNVBPF-UHFFFAOYSA-N
M.W :	244.37	Pubchem ID :	4086223
Synonyms :		Chemical Name :	tert-Butyl (8-aminooctyl)carbamate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.83
TPSA :	64.35 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.53 mg/ml ; 0.00625 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0778 mg/ml ; 0.000319 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0469 mg/ml ; 0.000192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.49

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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