[2-(2-Hydroxy-ethoxy)-ethyl]-carbamic acid benzyl ester

Introduction

CAS No. :	145881-74-9	MDL No. :	MFCD15143230
Formula :	C12H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NFPGZLVPTVWFSY-UHFFFAOYSA-N
M.W :	239.27	Pubchem ID :	11064482
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.17
TPSA :	67.79 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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	10.1 mg/ml ; 0.0422 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	5.9 mg/ml ; 0.0247 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.111 mg/ml ; 0.000463 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.54

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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