(2S,3S)-Benzyl (1-amino-3-methyl-1-oxopentan-2-yl)carbamate

Introduction

CAS No. :	86161-49-1	MDL No. :	MFCD00238471
Formula :	C14H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDGQPWKDTCRXMR-JQWIXIFHSA-N
M.W :	264.32	Pubchem ID :	7020261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.44
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.15 mg/ml ; 0.00434 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.166 mg/ml ; 0.000629 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.103 mg/ml ; 0.000388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

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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