98541-64-1 tert-Butyl (S)-(2-oxooxetan-3-yl)carbamate

Introduction

CAS No. :	98541-64-1	MDL No. :	MFCD01318414
Formula :	C8H13NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HRJDEHQWXAPGBG-YFKPBYRVSA-N
M.W :	187.19	Pubchem ID :	2763194
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.25
TPSA :	64.63 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	13.2 mg/ml ; 0.0704 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	4.78 mg/ml ; 0.0255 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	16.2 mg/ml ; 0.0867 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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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