tert-Butyl N-[2-hydroxy-1,1-bis(hydroxymethyl)-ethyl]carbamate

Introduction

CAS No. :	146651-71-0	MDL No. :	MFCD14581676
Formula :	C9H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYFXOUCQTPUBOG-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	545378
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	53.41
TPSA :	99.02 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) :	-8.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	-1.24
Log Po/w (WLOGP) :	-0.77
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	-0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.03
Solubility :	238.0 mg/ml ; 1.08 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.34
Solubility :	100.0 mg/ml ; 0.453 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.38
Solubility :	92.9 mg/ml ; 0.42 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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