(S)-Benzyl (3-hydroxy-1-(methylamino)-1-oxopropan-2-yl)carbamate

Introduction

CAS No. :	19647-68-8	MDL No. :	MFCD17011849
Formula :	C12H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQLHVJRXJOFWQW-JTQLQIEISA-N
M.W :	252.27	Pubchem ID :	49757983
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.08
TPSA :	87.66 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	15.7 mg/ml ; 0.0624 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	7.5 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.387 mg/ml ; 0.00153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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