82353-56-8 (R)-tert-Butyl (1-oxopropan-2-yl)carbamate

Introduction

CAS No. :	82353-56-8	MDL No. :	MFCD00274183
Formula :	C8H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OEQRZPWMXXJEKU-ZCFIWIBFSA-N
M.W :	173.21	Pubchem ID :	10910049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.28
TPSA :	55.4 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	13.0 mg/ml ; 0.0749 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	4.28 mg/ml ; 0.0247 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	10.6 mg/ml ; 0.0614 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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