(S)-tert-Butyl (1-amino-3-methyl-1-oxobutan-2-yl)carbamate

Introduction

CAS No. :	35150-08-4	MDL No. :	MFCD00190841
Formula :	C10H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NZSZYROZOXUFSG-ZETCQYMHSA-N
M.W :	216.28	Pubchem ID :	11241393
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.61
TPSA :	81.42 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	11.4 mg/ml ; 0.0529 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	1.84 mg/ml ; 0.0085 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	10.8 mg/ml ; 0.0501 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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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