tert-Butyl (1,3-dihydroxypropan-2-yl)carbamate

Introduction

CAS No. :	125414-41-7	MDL No. :	MFCD00270213
Formula :	C8H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHBKBRLRYPYBLP-UHFFFAOYSA-N
M.W :	191.22	Pubchem ID :	10631565
Synonyms :		Chemical Name :	tert-Butyl (1,3-dihydroxypropan-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	47.41
TPSA :	78.79 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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	76.7 mg/ml ; 0.401 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	28.8 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	54.9 mg/ml ; 0.287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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