tert-Butyl (3-(2-(2-(3-aminopropoxy)ethoxy)ethoxy)propyl)carbamate

Introduction

CAS No. :	194920-62-2	MDL No. :	MFCD04973133
Formula :	C15H32N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHHYAYNALHPDGJ-UHFFFAOYSA-N
M.W :	320.43	Pubchem ID :	11989604
Synonyms :		Chemical Name :	tert-Butyl (3-(2-(2-(3-aminopropoxy)ethoxy)ethoxy)propyl)carbamate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	16
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.7
TPSA :	92.04 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) :	-8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.85
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	37.3 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	5.65 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0609 mg/ml ; 0.00019 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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