Benzyl (2-hydroxyethyl)carbamate

Introduction

CAS No. :	77987-49-6	MDL No. :	MFCD00191060
Formula :	C10H13NO3	Boiling Point :	-
Linear Structure Formula :	NHCH2CH2OHCO2CH2C6H5	InChI Key :	SAGINAGERRNGGV-UHFFFAOYSA-N
M.W :	195.22	Pubchem ID :	280458
Synonyms :		Chemical Name :	Benzyl (2-hydroxyethyl)carbamate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.47
TPSA :	58.56 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.89 mg/ml ; 0.025 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	2.96 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.323 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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