tert-Butyl 4-aminobutyl(methyl)carbamate

Introduction

CAS No. :	144222-23-1	MDL No. :	MFCD03001681
Formula :	C10H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIZQQISFIQZTDF-UHFFFAOYSA-N
M.W :	202.29	Pubchem ID :	2756377
Synonyms :		Chemical Name :	tert-Butyl 4-aminobutyl(methyl)carbamate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.5
TPSA :	55.56 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	13.0 mg/ml ; 0.0641 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	4.62 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.44 mg/ml ; 0.017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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

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